# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 01:59:33 2020
#   Inital geometry file: a 269 line input string
#   Ligand name: 20-methyldotetracontane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCCCCCCC
#
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
 CMJ  CMJ  '20-methyldotetracontane  '  ligand  131  43  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CMJ
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
 CMJ  C2    C  CH2   0  -0.420   24.5829  -0.8840   1.2873
 CMJ  C4    C  CH2   0  -0.412   22.0615  -0.6441   1.0341
 CMJ  C5    C  CH2   0  -0.412   20.9136   0.0567   0.3189
 CMJ  C6    C  CH2   0  -0.412   19.5412  -0.4112   0.7865
 CMJ  C43   C  CH3   0  -0.663  -25.9221  -1.0871   1.4302
 CMJ  C42   C  CH2   0  -0.418  -24.7961  -0.3685   0.7001
 CMJ  C41   C  CH2   0  -0.407  -23.4132  -0.8231   1.1506
 CMJ  C40   C  CH2   0  -0.412  -22.2761  -0.1114   0.4290
 CMJ  C39   C  CH2   0  -0.412  -20.8965  -0.5713   0.8834
 CMJ  C38   C  CH2   0  -0.412  -19.7539   0.1348   0.1649
 CMJ  C37   C  CH2   0  -0.412  -18.3787  -0.3326   0.6245
 CMJ  C36   C  CH2   0  -0.412  -17.2279   0.3644  -0.0900
 CMJ  C35   C  CH2   0  -0.412  -15.8595  -0.1155   0.3765
 CMJ  C34   C  CH2   0  -0.413  -14.6959   0.5667  -0.3316
 CMJ  C33   C  CH2   0  -0.412  -13.3388   0.0687   0.1487
 CMJ  C32   C  CH2   0  -0.413  -12.1551   0.7291  -0.5468
 CMJ  C31   C  CH2   0  -0.411  -10.8159   0.2004  -0.0501
 CMJ  C30   C  CH2   0  -0.413   -9.6049   0.8261  -0.7306
 CMJ  C29   C  CH2   0  -0.411   -8.2911   0.2520  -0.2165
 CMJ  C28   C  CH2   0  -0.413   -7.0479   0.8360  -0.8756
 CMJ  C27   C  CH2   0  -0.411   -5.7650   0.2137  -0.3394
 CMJ  C26   C  CH2   0  -0.413   -4.4894   0.7526  -0.9742
 CMJ  C25   C  CH2   0  -0.411   -3.2405   0.0770  -0.4221
 CMJ  C24   C  CH2   0  -0.410   -1.9350   0.5743  -1.0296
 CMJ  C23   C  CH2   0  -0.421   -0.7212  -0.1560  -0.4672
 CMJ  C22   C  CH2   0  -0.400    0.6034   0.3068  -1.0619
 CMJ  C20   C  CH1   0  -0.221    1.8420  -0.3546  -0.4500
 CMJ  C21   C  CH3   0  -0.670    1.8419  -1.8655  -0.6709
 CMJ  C19   C  CH2   0  -0.400    3.1149   0.2964  -0.9995
 CMJ  C18   C  CH2   0  -0.421    4.4052  -0.1750  -0.3394
 CMJ  C17   C  CH2   0  -0.410    5.6511   0.5376  -0.8523
 CMJ  C16   C  CH2   0  -0.411    6.9249   0.0227  -0.1939
 CMJ  C15   C  CH2   0  -0.413    8.2038   0.6699  -0.7102
 CMJ  C14   C  CH2   0  -0.411    9.4499   0.1030  -0.0418
 CMJ  C13   C  CH2   0  -0.413   10.7589   0.6928  -0.5507
 CMJ  C12   C  CH2   0  -0.411   11.9753   0.0781   0.1302
 CMJ  C11   C  CH2   0  -0.413   13.3098   0.6170  -0.3685
 CMJ  C10   C  CH2   0  -0.411   14.4994  -0.0363   0.3237
 CMJ  C9    C  CH2   0  -0.413   15.8522   0.4691  -0.1606
 CMJ  C8    C  CH2   0  -0.412   17.0217  -0.2088   0.5422
 CMJ  C7    C  CH2   0  -0.412   18.3862   0.2783   0.0722
 CMJ  C3    C  CH2   0  -0.406   23.4367  -0.1782   0.5733
 CMJ  C1    C  CH3   0  -0.661   25.9529  -0.4134   0.8190
 CMJ  H2    H  HCH2  0   0.210   24.4891  -0.7247   2.3661
 CMJ  H2A   H  HCH2  0   0.210   24.4934  -1.9639   1.1331
 CMJ  H4    H  HCH2  0   0.206   21.9676  -0.4841   2.1141
 CMJ  H4A   H  HCH2  0   0.206   21.9759  -1.7259   0.8819
 CMJ  H5    H  HCH2  0   0.206   20.9990   1.1389   0.4683
 CMJ  H5A   H  HCH2  0   0.206   21.0046  -0.1066  -0.7608
 CMJ  H6    H  HCH2  0   0.206   19.4595  -1.4943   0.6431
 CMJ  H6A   H  HCH2  0   0.206   19.4504  -0.2440   1.8657
 CMJ  H43   H  HCH3  0   0.216  -25.8645  -0.9178   2.5072
 CMJ  H43A  H  HCH3  0   0.226  -26.9019  -0.7462   1.0942
 CMJ  H43B  H  HCH3  0   0.216  -25.8729  -2.1653   1.2659
 CMJ  H42   H  HCH2  0   0.210  -24.8954  -0.5298  -0.3778
 CMJ  H42A  H  HCH2  0   0.210  -24.8889   0.7112   0.8535
 CMJ  H41   H  HCH2  0   0.205  -23.3142  -0.6638   2.2303
 CMJ  H41A  H  HCH2  0   0.205  -23.3202  -1.9041   0.9964
 CMJ  H40   H  HCH2  0   0.206  -22.3742  -0.2714  -0.6506
 CMJ  H40A  H  HCH2  0   0.206  -22.3677   0.9695   0.5834
 CMJ  H39   H  HCH2  0   0.206  -20.7993  -0.4116   1.9632
 CMJ  H39A  H  HCH2  0   0.206  -20.8070  -1.6526   0.7302
 CMJ  H38   H  HCH2  0   0.206  -19.8496  -0.0248  -0.9150
 CMJ  H38A  H  HCH2  0   0.206  -19.8407   1.2162   0.3189
 CMJ  H37   H  HCH2  0   0.206  -18.2845  -0.1721   1.7044
 CMJ  H37A  H  HCH2  0   0.206  -18.2954  -1.4147   0.4731
 CMJ  H36   H  HCH2  0   0.206  -17.3205   0.2046  -1.1701
 CMJ  H36A  H  HCH2  0   0.206  -17.3066   1.4466   0.0627
 CMJ  H35   H  HCH2  0   0.206  -15.7691   0.0445   1.4568
 CMJ  H35A  H  HCH2  0   0.206  -15.7867  -1.1987   0.2267
 CMJ  H34   H  HCH2  0   0.206  -14.7818   0.4054  -1.4119
 CMJ  H34A  H  HCH2  0   0.206  -14.7624   1.6501  -0.1817
 CMJ  H33   H  HCH2  0   0.206  -13.2572   0.2292   1.2297
 CMJ  H33A  H  HCH2  0   0.206  -13.2810  -1.0159   0.0024
 CMJ  H32   H  HCH2  0   0.206  -12.2325   0.5702  -1.6282
 CMJ  H32A  H  HCH2  0   0.206  -12.2012   1.8135  -0.3966
 CMJ  H31   H  HCH2  0   0.206  -10.7437   0.3609   1.0316
 CMJ  H31A  H  HCH2  0   0.206  -10.7841  -0.8858  -0.1929
 CMJ  H30   H  HCH2  0   0.206   -9.6736   0.6710  -1.8131
 CMJ  H30A  H  HCH2  0   0.207   -9.6179   1.9111  -0.5787
 CMJ  H29   H  HCH2  0   0.206   -8.2299   0.4065   0.8667
 CMJ  H29A  H  HCH2  0   0.206   -8.2947  -0.8343  -0.3622
 CMJ  H28   H  HCH2  0   0.206   -7.1031   0.6847  -1.9594
 CMJ  H28A  H  HCH2  0   0.206   -7.0241   1.9205  -0.7218
 CMJ  H27   H  HCH2  0   0.206   -5.7181   0.3648   0.7450
 CMJ  H27A  H  HCH2  0   0.206   -5.8064  -0.8716  -0.4870
 CMJ  H26   H  HCH2  0   0.206   -4.5325   0.6110  -2.0599
 CMJ  H26A  H  HCH2  0   0.206   -4.4254   1.8342  -0.8117
 CMJ  H25   H  HCH2  0   0.206   -3.2071   0.2165   0.6644
 CMJ  H25A  H  HCH2  0   0.205   -3.3197  -1.0044  -0.5812
 CMJ  H24   H  HCH2  0   0.206   -1.9658   0.4463  -2.1174
 CMJ  H24A  H  HCH2  0   0.206   -1.8336   1.6509  -0.8538
 CMJ  H23   H  HCH2  0   0.205   -0.6927  -0.0234   0.6206
 CMJ  H23A  H  HCH2  0   0.212   -0.8526  -1.2291  -0.6358
 CMJ  H22   H  HCH2  0   0.202    0.5997   0.1316  -2.1448
 CMJ  H22A  H  HCH2  0   0.211    0.6878   1.3919  -0.9332
 CMJ  H20   H  HCH1  0   0.202    1.8147  -0.1688   0.6324
 CMJ  H21   H  HCH3  0   0.230    2.7019  -2.3453  -0.2033
 CMJ  H21A  H  HCH3  0   0.230    0.9518  -2.3382  -0.2550
 CMJ  H21B  H  HCH3  0   0.209    1.8720  -2.1001  -1.7385
 CMJ  H19   H  HCH2  0   0.202    3.1720   0.1177  -2.0803
 CMJ  H19A  H  HCH2  0   0.211    3.0322   1.3825  -0.8782
 CMJ  H18   H  HCH2  0   0.205    4.3279  -0.0337   0.7448
 CMJ  H18A  H  HCH2  0   0.212    4.5334  -1.2505  -0.4944
 CMJ  H17   H  HCH2  0   0.206    5.7240   0.4061  -1.9378
 CMJ  H17A  H  HCH2  0   0.207    5.5575   1.6160  -0.6832
 CMJ  H16   H  HCH2  0   0.206    6.8567   0.1714   0.8896
 CMJ  H16A  H  HCH2  0   0.205    6.9898  -1.0612  -0.3428
 CMJ  H15   H  HCH2  0   0.206    8.2735   0.5249  -1.7941
 CMJ  H15A  H  HCH2  0   0.207    8.1600   1.7530  -0.5514
 CMJ  H14   H  HCH2  0   0.206    9.3808   0.2583   1.0408
 CMJ  H14A  H  HCH2  0   0.205    9.4687  -0.9833  -0.1862
 CMJ  H13   H  HCH2  0   0.206   10.8313   0.5408  -1.6334
 CMJ  H13A  H  HCH2  0   0.207   10.7598   1.7775  -0.3965
 CMJ  H12   H  HCH2  0   0.206   11.9027   0.2389   1.2117
 CMJ  H12A  H  HCH2  0   0.205   11.9521  -1.0085  -0.0118
 CMJ  H11   H  HCH2  0   0.206   13.3860   0.4598  -1.4502
 CMJ  H11A  H  HCH2  0   0.206   13.3485   1.7015  -0.2171
 CMJ  H10   H  HCH2  0   0.206   14.4201   0.1241   1.4049
 CMJ  H10A  H  HCH2  0   0.206   14.4470  -1.1212   0.1780
 CMJ  H9    H  HCH2  0   0.206   15.9353   0.3105  -1.2416
 CMJ  H9A   H  HCH2  0   0.206   15.9140   1.5525  -0.0088
 CMJ  H8    H  HCH2  0   0.206   16.9342  -0.0502   1.6230
 CMJ  H8A   H  HCH2  0   0.206   16.9531  -1.2921   0.3918
 CMJ  H7    H  HCH2  0   0.206   18.4589   1.3611   0.2239
 CMJ  H7A   H  HCH2  0   0.206   18.4779   0.1180  -1.0079
 CMJ  H3    H  HCH2  0   0.205   23.5246   0.9032   0.7278
 CMJ  H3A   H  HCH2  0   0.205   23.5306  -0.3365  -0.5070
 CMJ  H1    H  HCH3  0   0.225   26.7572  -0.9324   1.3415
 CMJ  H1A   H  HCH3  0   0.215   26.0852  -0.5898  -0.2501
 CMJ  H1B   H  HCH3  0   0.216   26.0823   0.6565   0.9926

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
 CMJ  C2   C3    single  1.524  0.020  1.524
 CMJ  C2   C1    single  1.522  0.020  1.522
 CMJ  C4   C5    single  1.523  0.020  1.523
 CMJ  C4   C3    single  1.523  0.020  1.523
 CMJ  C5   C6    single  1.523  0.020  1.523
 CMJ  C6   C7    single  1.523  0.020  1.523
 CMJ  C43  C42   single  1.522  0.020  1.522
 CMJ  C42  C41   single  1.524  0.020  1.524
 CMJ  C41  C40   single  1.523  0.020  1.523
 CMJ  C40  C39   single  1.524  0.020  1.524
 CMJ  C39  C38   single  1.523  0.020  1.523
 CMJ  C38  C37   single  1.523  0.020  1.523
 CMJ  C37  C36   single  1.523  0.020  1.523
 CMJ  C36  C35   single  1.523  0.020  1.523
 CMJ  C35  C34   single  1.523  0.020  1.523
 CMJ  C34  C33   single  1.523  0.020  1.523
 CMJ  C33  C32   single  1.524  0.020  1.524
 CMJ  C32  C31   single  1.523  0.020  1.523
 CMJ  C31  C30   single  1.524  0.020  1.524
 CMJ  C30  C29   single  1.523  0.020  1.523
 CMJ  C29  C28   single  1.523  0.020  1.523
 CMJ  C28  C27   single  1.523  0.020  1.523
 CMJ  C27  C26   single  1.523  0.020  1.523
 CMJ  C26  C25   single  1.523  0.020  1.523
 CMJ  C25  C24   single  1.523  0.020  1.523
 CMJ  C24  C23   single  1.524  0.020  1.524
 CMJ  C23  C22   single  1.524  0.020  1.524
 CMJ  C22  C20   single  1.532  0.020  1.532
 CMJ  C20  C21   single  1.527  0.020  1.527
 CMJ  C20  C19   single  1.532  0.020  1.532
 CMJ  C19  C18   single  1.524  0.020  1.524
 CMJ  C18  C17   single  1.524  0.020  1.524
 CMJ  C17  C16   single  1.523  0.020  1.523
 CMJ  C16  C15   single  1.524  0.020  1.524
 CMJ  C15  C14   single  1.523  0.020  1.523
 CMJ  C14  C13   single  1.523  0.020  1.523
 CMJ  C13  C12   single  1.524  0.020  1.524
 CMJ  C12  C11   single  1.523  0.020  1.523
 CMJ  C11  C10   single  1.524  0.020  1.524
 CMJ  C10  C9    single  1.523  0.020  1.523
 CMJ  C9   C8    single  1.524  0.020  1.524
 CMJ  C8   C7    single  1.523  0.020  1.523
 CMJ  C2   H2    single  0.970  0.020  1.090
 CMJ  C2   H2A   single  0.970  0.020  1.090
 CMJ  C4   H4    single  0.970  0.020  1.090
 CMJ  C4   H4A   single  0.970  0.020  1.090
 CMJ  C5   H5    single  0.970  0.020  1.090
 CMJ  C5   H5A   single  0.970  0.020  1.090
 CMJ  C6   H6    single  0.970  0.020  1.090
 CMJ  C6   H6A   single  0.970  0.020  1.090
 CMJ  C43  H43   single  0.970  0.020  1.090
 CMJ  C43  H43A  single  0.970  0.020  1.090
 CMJ  C43  H43B  single  0.970  0.020  1.090
 CMJ  C42  H42   single  0.970  0.020  1.090
 CMJ  C42  H42A  single  0.970  0.020  1.090
 CMJ  C41  H41   single  0.970  0.020  1.090
 CMJ  C41  H41A  single  0.970  0.020  1.090
 CMJ  C40  H40   single  0.970  0.020  1.090
 CMJ  C40  H40A  single  0.970  0.020  1.090
 CMJ  C39  H39   single  0.970  0.020  1.090
 CMJ  C39  H39A  single  0.970  0.020  1.090
 CMJ  C38  H38   single  0.970  0.020  1.090
 CMJ  C38  H38A  single  0.970  0.020  1.090
 CMJ  C37  H37   single  0.970  0.020  1.090
 CMJ  C37  H37A  single  0.970  0.020  1.090
 CMJ  C36  H36   single  0.970  0.020  1.090
 CMJ  C36  H36A  single  0.970  0.020  1.090
 CMJ  C35  H35   single  0.970  0.020  1.090
 CMJ  C35  H35A  single  0.970  0.020  1.090
 CMJ  C34  H34   single  0.970  0.020  1.090
 CMJ  C34  H34A  single  0.970  0.020  1.090
 CMJ  C33  H33   single  0.970  0.020  1.090
 CMJ  C33  H33A  single  0.970  0.020  1.090
 CMJ  C32  H32   single  0.970  0.020  1.090
 CMJ  C32  H32A  single  0.970  0.020  1.090
 CMJ  C31  H31   single  0.970  0.020  1.090
 CMJ  C31  H31A  single  0.970  0.020  1.090
 CMJ  C30  H30   single  0.970  0.020  1.090
 CMJ  C30  H30A  single  0.970  0.020  1.090
 CMJ  C29  H29   single  0.970  0.020  1.090
 CMJ  C29  H29A  single  0.970  0.020  1.090
 CMJ  C28  H28   single  0.970  0.020  1.090
 CMJ  C28  H28A  single  0.970  0.020  1.090
 CMJ  C27  H27   single  0.970  0.020  1.090
 CMJ  C27  H27A  single  0.970  0.020  1.090
 CMJ  C26  H26   single  0.970  0.020  1.090
 CMJ  C26  H26A  single  0.970  0.020  1.090
 CMJ  C25  H25   single  0.970  0.020  1.090
 CMJ  C25  H25A  single  0.970  0.020  1.090
 CMJ  C24  H24   single  0.970  0.020  1.090
 CMJ  C24  H24A  single  0.970  0.020  1.090
 CMJ  C23  H23   single  0.970  0.020  1.090
 CMJ  C23  H23A  single  0.970  0.020  1.090
 CMJ  C22  H22   single  0.970  0.020  1.090
 CMJ  C22  H22A  single  0.970  0.020  1.090
 CMJ  C20  H20   single  0.970  0.020  1.090
 CMJ  C21  H21   single  0.970  0.020  1.090
 CMJ  C21  H21A  single  0.970  0.020  1.090
 CMJ  C21  H21B  single  0.970  0.020  1.090
 CMJ  C19  H19   single  0.970  0.020  1.090
 CMJ  C19  H19A  single  0.970  0.020  1.090
 CMJ  C18  H18   single  0.970  0.020  1.090
 CMJ  C18  H18A  single  0.970  0.020  1.090
 CMJ  C17  H17   single  0.970  0.020  1.090
 CMJ  C17  H17A  single  0.970  0.020  1.090
 CMJ  C16  H16   single  0.970  0.020  1.090
 CMJ  C16  H16A  single  0.970  0.020  1.090
 CMJ  C15  H15   single  0.970  0.020  1.090
 CMJ  C15  H15A  single  0.970  0.020  1.090
 CMJ  C14  H14   single  0.970  0.020  1.090
 CMJ  C14  H14A  single  0.970  0.020  1.090
 CMJ  C13  H13   single  0.970  0.020  1.090
 CMJ  C13  H13A  single  0.970  0.020  1.090
 CMJ  C12  H12   single  0.970  0.020  1.090
 CMJ  C12  H12A  single  0.970  0.020  1.090
 CMJ  C11  H11   single  0.970  0.020  1.090
 CMJ  C11  H11A  single  0.970  0.020  1.090
 CMJ  C10  H10   single  0.970  0.020  1.090
 CMJ  C10  H10A  single  0.970  0.020  1.090
 CMJ  C9   H9    single  0.970  0.020  1.090
 CMJ  C9   H9A   single  0.970  0.020  1.090
 CMJ  C8   H8    single  0.970  0.020  1.090
 CMJ  C8   H8A   single  0.970  0.020  1.090
 CMJ  C7   H7    single  0.970  0.020  1.090
 CMJ  C7   H7A   single  0.970  0.020  1.090
 CMJ  C3   H3    single  0.970  0.020  1.090
 CMJ  C3   H3A   single  0.970  0.020  1.090
 CMJ  C1   H1    single  0.970  0.020  1.090
 CMJ  C1   H1A   single  0.970  0.020  1.090
 CMJ  C1   H1B   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
 CMJ  H2A   C2   H2    105.99  3.000
 CMJ  H2A   C2   C1    109.59  3.000
 CMJ  H2    C2   C1    109.59  3.000
 CMJ  H2A   C2   C3    109.24  3.000
 CMJ  H2    C2   C3    109.27  3.000
 CMJ  C1    C2   C3    112.93  3.000
 CMJ  H4A   C4   H4    105.93  3.000
 CMJ  H4A   C4   C3    109.30  3.000
 CMJ  H4    C4   C3    109.32  3.000
 CMJ  H4A   C4   C5    109.28  3.000
 CMJ  H4    C4   C5    109.33  3.000
 CMJ  C3    C4   C5    113.42  3.000
 CMJ  H5A   C5   H5    105.97  3.000
 CMJ  H5A   C5   C6    109.36  3.000
 CMJ  H5    C5   C6    109.37  3.000
 CMJ  H5A   C5   C4    109.36  3.000
 CMJ  H5    C5   C4    109.37  3.000
 CMJ  C6    C5   C4    113.16  3.000
 CMJ  H6A   C6   H6    105.87  3.000
 CMJ  H6A   C6   C7    109.27  3.000
 CMJ  H6    C6   C7    109.24  3.000
 CMJ  H6A   C6   C5    109.28  3.000
 CMJ  H6    C6   C5    109.31  3.000
 CMJ  C7    C6   C5    113.59  3.000
 CMJ  H43B  C43  H43A  107.63  3.000
 CMJ  H43B  C43  H43   107.42  3.000
 CMJ  H43A  C43  H43   107.63  3.000
 CMJ  H43B  C43  C42   111.14  3.000
 CMJ  H43A  C43  C42   111.67  3.000
 CMJ  H43   C43  C42   111.15  3.000
 CMJ  H42A  C42  H42   106.01  3.000
 CMJ  H42A  C42  C41   109.26  3.000
 CMJ  H42   C42  C41   109.24  3.000
 CMJ  H42A  C42  C43   109.62  3.000
 CMJ  H42   C42  C43   109.61  3.000
 CMJ  C41   C42  C43   112.87  3.000
 CMJ  H41A  C41  H41   105.92  3.000
 CMJ  H41A  C41  C40   109.32  3.000
 CMJ  H41   C41  C40   109.35  3.000
 CMJ  H41A  C41  C42   109.26  3.000
 CMJ  H41   C41  C42   109.26  3.000
 CMJ  C40   C41  C42   113.45  3.000
 CMJ  H40A  C40  H40   105.99  3.000
 CMJ  H40A  C40  C39   109.35  3.000
 CMJ  H40   C40  C39   109.32  3.000
 CMJ  H40A  C40  C41   109.38  3.000
 CMJ  H40   C40  C41   109.37  3.000
 CMJ  C39   C40  C41   113.18  3.000
 CMJ  H39A  C39  H39   105.93  3.000
 CMJ  H39A  C39  C38   109.28  3.000
 CMJ  H39   C39  C38   109.31  3.000
 CMJ  H39A  C39  C40   109.28  3.000
 CMJ  H39   C39  C40   109.28  3.000
 CMJ  C38   C39  C40   113.49  3.000
 CMJ  H38A  C38  H38   105.98  3.000
 CMJ  H38A  C38  C37   109.38  3.000
 CMJ  H38   C38  C37   109.36  3.000
 CMJ  H38A  C38  C39   109.37  3.000
 CMJ  H38   C38  C39   109.38  3.000
 CMJ  C37   C38  C39   113.11  3.000
 CMJ  H37A  C37  H37   105.92  3.000
 CMJ  H37A  C37  C36   109.24  3.000
 CMJ  H37   C37  C36   109.29  3.000
 CMJ  H37A  C37  C38   109.26  3.000
 CMJ  H37   C37  C38   109.27  3.000
 CMJ  C36   C37  C38   113.58  3.000
 CMJ  H36A  C36  H36   105.98  3.000
 CMJ  H36A  C36  C35   109.45  3.000
 CMJ  H36   C36  C35   109.38  3.000
 CMJ  H36A  C36  C37   109.41  3.000
 CMJ  H36   C36  C37   109.38  3.000
 CMJ  C35   C36  C37   113.00  3.000
 CMJ  H35A  C35  H35   105.88  3.000
 CMJ  H35A  C35  C34   109.17  3.000
 CMJ  H35   C35  C34   109.26  3.000
 CMJ  H35A  C35  C36   109.22  3.000
 CMJ  H35   C35  C36   109.27  3.000
 CMJ  C34   C35  C36   113.75  3.000
 CMJ  H34A  C34  H34   106.00  3.000
 CMJ  H34A  C34  C33   109.52  3.000
 CMJ  H34   C34  C33   109.43  3.000
 CMJ  H34A  C34  C35   109.45  3.000
 CMJ  H34   C34  C35   109.41  3.000
 CMJ  C33   C34  C35   112.80  3.000
 CMJ  H33A  C33  H33   105.83  3.000
 CMJ  H33A  C33  C32   109.09  3.000
 CMJ  H33   C33  C32   109.21  3.000
 CMJ  H33A  C33  C34   109.18  3.000
 CMJ  H33   C33  C34   109.24  3.000
 CMJ  C32   C33  C34   113.98  3.000
 CMJ  H32A  C32  H32   106.02  3.000
 CMJ  H32A  C32  C31   109.62  3.000
 CMJ  H32   C32  C31   109.49  3.000
 CMJ  H32A  C32  C33   109.50  3.000
 CMJ  H32   C32  C33   109.44  3.000
 CMJ  C31   C32  C33   112.57  3.000
 CMJ  H31A  C31  H31   105.78  3.000
 CMJ  H31A  C31  C30   109.01  3.000
 CMJ  H31   C31  C30   109.17  3.000
 CMJ  H31A  C31  C32   109.09  3.000
 CMJ  H31   C31  C32   109.21  3.000
 CMJ  C30   C31  C32   114.24  3.000
 CMJ  H30A  C30  H30   106.04  3.000
 CMJ  H30A  C30  C29   109.68  3.000
 CMJ  H30   C30  C29   109.52  3.000
 CMJ  H30A  C30  C31   109.59  3.000
 CMJ  H30   C30  C31   109.47  3.000
 CMJ  C29   C30  C31   112.34  3.000
 CMJ  H29A  C29  H29   105.74  3.000
 CMJ  H29A  C29  C28   108.97  3.000
 CMJ  H29   C29  C28   109.15  3.000
 CMJ  H29A  C29  C30   109.02  3.000
 CMJ  H29   C29  C30   109.19  3.000
 CMJ  C28   C29  C30   114.42  3.000
 CMJ  H28A  C28  H28   106.06  3.000
 CMJ  H28A  C28  C27   109.68  3.000
 CMJ  H28   C28  C27   109.52  3.000
 CMJ  H28A  C28  C29   109.66  3.000
 CMJ  H28   C28  C29   109.50  3.000
 CMJ  C27   C28  C29   112.23  3.000
 CMJ  H27A  C27  H27   105.75  3.000
 CMJ  H27A  C27  C26   109.01  3.000
 CMJ  H27   C27  C26   109.13  3.000
 CMJ  H27A  C27  C28   108.99  3.000
 CMJ  H27   C27  C28   109.15  3.000
 CMJ  C26   C27  C28   114.46  3.000
 CMJ  H26A  C26  H26   106.07  3.000
 CMJ  H26A  C26  C25   109.64  3.000
 CMJ  H26   C26  C25   109.52  3.000
 CMJ  H26A  C26  C27   109.65  3.000
 CMJ  H26   C26  C27   109.52  3.000
 CMJ  C25   C26  C27   112.24  3.000
 CMJ  H25A  C25  H25   105.77  3.000
 CMJ  H25A  C25  C24   109.03  3.000
 CMJ  H25   C25  C24   109.13  3.000
 CMJ  H25A  C25  C26   109.01  3.000
 CMJ  H25   C25  C26   109.14  3.000
 CMJ  C24   C25  C26   114.41  3.000
 CMJ  H24A  C24  H24   106.06  3.000
 CMJ  H24A  C24  C23   109.75  3.000
 CMJ  H24   C24  C23   109.43  3.000
 CMJ  H24A  C24  C25   109.64  3.000
 CMJ  H24   C24  C25   109.49  3.000
 CMJ  C23   C24  C25   112.27  3.000
 CMJ  H23A  C23  H23   105.94  3.000
 CMJ  H23A  C23  C22   110.01  3.000
 CMJ  H23   C23  C22   109.14  3.000
 CMJ  H23A  C23  C24   108.50  3.000
 CMJ  H23   C23  C24   109.20  3.000
 CMJ  C22   C23  C24   113.75  3.000
 CMJ  H22A  C22  H22   105.92  3.000
 CMJ  H22A  C22  C20   108.56  3.000
 CMJ  H22   C22  C20   109.16  3.000
 CMJ  H22A  C22  C23   108.77  3.000
 CMJ  H22   C22  C23   109.50  3.000
 CMJ  C20   C22  C23   114.57  3.000
 CMJ  H20   C20  C19   107.59  3.000
 CMJ  H20   C20  C21   108.05  3.000
 CMJ  C19   C20  C21   111.64  3.000
 CMJ  H20   C20  C22   107.48  3.000
 CMJ  C19   C20  C22   110.20  3.000
 CMJ  C21   C20  C22   111.68  3.000
 CMJ  H21B  C21  H21A  107.57  3.000
 CMJ  H21B  C21  H21   107.62  3.000
 CMJ  H21A  C21  H21   106.83  3.000
 CMJ  H21B  C21  C20   110.70  3.000
 CMJ  H21A  C21  C20   111.96  3.000
 CMJ  H21   C21  C20   111.93  3.000
 CMJ  H19A  C19  H19   105.93  3.000
 CMJ  H19A  C19  C18   108.82  3.000
 CMJ  H19   C19  C18   109.41  3.000
 CMJ  H19A  C19  C20   108.59  3.000
 CMJ  H19   C19  C20   109.11  3.000
 CMJ  C18   C19  C20   114.63  3.000
 CMJ  H18A  C18  H18   105.96  3.000
 CMJ  H18A  C18  C17   108.43  3.000
 CMJ  H18   C18  C17   109.28  3.000
 CMJ  H18A  C18  C19   109.99  3.000
 CMJ  H18   C18  C19   109.19  3.000
 CMJ  C17   C18  C19   113.68  3.000
 CMJ  H17A  C17  H17   106.06  3.000
 CMJ  H17A  C17  C16   109.72  3.000
 CMJ  H17   C17  C16   109.38  3.000
 CMJ  H17A  C17  C18   109.78  3.000
 CMJ  H17   C17  C18   109.36  3.000
 CMJ  C16   C17  C18   112.33  3.000
 CMJ  H16A  C16  H16   105.79  3.000
 CMJ  H16A  C16  C15   108.92  3.000
 CMJ  H16   C16  C15   109.25  3.000
 CMJ  H16A  C16  C17   108.97  3.000
 CMJ  H16   C16  C17   109.24  3.000
 CMJ  C15   C16  C17   114.32  3.000
 CMJ  H15A  C15  H15   106.06  3.000
 CMJ  H15A  C15  C14   109.69  3.000
 CMJ  H15   C15  C14   109.44  3.000
 CMJ  H15A  C15  C16   109.71  3.000
 CMJ  H15   C15  C16   109.41  3.000
 CMJ  C14   C15  C16   112.33  3.000
 CMJ  H14A  C14  H14   105.76  3.000
 CMJ  H14A  C14  C13   108.96  3.000
 CMJ  H14   C14  C13   109.23  3.000
 CMJ  H14A  C14  C15   108.97  3.000
 CMJ  H14   C14  C15   109.22  3.000
 CMJ  C13   C14  C15   114.35  3.000
 CMJ  H13A  C13  H13   106.04  3.000
 CMJ  H13A  C13  C12   109.63  3.000
 CMJ  H13   C13  C12   109.44  3.000
 CMJ  H13A  C13  C14   109.70  3.000
 CMJ  H13   C13  C14   109.46  3.000
 CMJ  C12   C13  C14   112.37  3.000
 CMJ  H12A  C12  H12   105.78  3.000
 CMJ  H12A  C12  C11   109.08  3.000
 CMJ  H12   C12  C11   109.23  3.000
 CMJ  H12A  C12  C13   108.98  3.000
 CMJ  H12   C12  C13   109.20  3.000
 CMJ  C11   C12  C13   114.23  3.000
 CMJ  H11A  C11  H11   106.02  3.000
 CMJ  H11A  C11  C10   109.52  3.000
 CMJ  H11   C11  C10   109.44  3.000
 CMJ  H11A  C11  C12   109.63  3.000
 CMJ  H11   C11  C12   109.47  3.000
 CMJ  C10   C11  C12   112.55  3.000
 CMJ  H10A  C10  H10   105.82  3.000
 CMJ  H10A  C10  C9    109.18  3.000
 CMJ  H10   C10  C9    109.23  3.000
 CMJ  H10A  C10  C11   109.07  3.000
 CMJ  H10   C10  C11   109.21  3.000
 CMJ  C9    C10  C11   114.00  3.000
 CMJ  H9A   C9   H9    105.99  3.000
 CMJ  H9A   C9   C8    109.44  3.000
 CMJ  H9    C9   C8    109.42  3.000
 CMJ  H9A   C9   C10   109.52  3.000
 CMJ  H9    C9   C10   109.45  3.000
 CMJ  C8    C9   C10   112.80  3.000
 CMJ  H8A   C8   H8    105.87  3.000
 CMJ  H8A   C8   C7    109.26  3.000
 CMJ  H8    C8   C7    109.24  3.000
 CMJ  H8A   C8   C9    109.18  3.000
 CMJ  H8    C8   C9    109.23  3.000
 CMJ  C7    C8   C9    113.76  3.000
 CMJ  H7A   C7   H7    105.99  3.000
 CMJ  H7A   C7   C8    109.42  3.000
 CMJ  H7    C7   C8    109.44  3.000
 CMJ  H7A   C7   C6    109.43  3.000
 CMJ  H7    C7   C6    109.39  3.000
 CMJ  C8    C7   C6    112.94  3.000
 CMJ  H3A   C3   H3    105.94  3.000
 CMJ  H3A   C3   C4    109.35  3.000
 CMJ  H3    C3   C4    109.37  3.000
 CMJ  H3A   C3   C2    109.30  3.000
 CMJ  H3    C3   C2    109.31  3.000
 CMJ  C4    C3   C2    113.31  3.000
 CMJ  H1B   C1   H1A   107.45  3.000
 CMJ  H1B   C1   H1    107.63  3.000
 CMJ  H1A   C1   H1    107.64  3.000
 CMJ  H1B   C1   C2    111.14  3.000
 CMJ  H1A   C1   C2    111.12  3.000
 CMJ  H1    C1   C2    111.66  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
 CMJ  Var_01  C5   C4   C3   C2   -179.82  30.0  1
 CMJ  Var_02  C7   C6   C5   C4   -179.69  30.0  3
 CMJ  Var_03  C1   C2   C3   C4    179.92  30.0  1
 CMJ  Var_04  C8   C7   C6   C5    179.50  30.0  3
 CMJ  Var_05  C3   C4   C5   C6   -179.86  30.0  1
 CMJ  Var_06  C9   C8   C7   C6    180.00  30.0  1
 CMJ  Var_07  C40  C41  C42  C43  -179.95  30.0  3
 CMJ  Var_08  C39  C40  C41  C42  -179.96  30.0  3
 CMJ  Var_09  C38  C39  C40  C41   179.92  30.0  3
 CMJ  Var_10  C37  C38  C39  C40  -179.93  30.0  3
 CMJ  Var_11  C36  C37  C38  C39   179.85  30.0  3
 CMJ  Var_12  C35  C36  C37  C38  -179.83  30.0  3
 CMJ  Var_13  C34  C35  C36  C37   179.76  30.0  3
 CMJ  Var_14  C33  C34  C35  C36  -179.86  30.0  3
 CMJ  Var_15  C32  C33  C34  C35   179.73  30.0  3
 CMJ  Var_16  C31  C32  C33  C34  -179.57  30.0  3
 CMJ  Var_17  C30  C31  C32  C33   179.44  30.0  3
 CMJ  Var_18  C29  C30  C31  C32  -179.15  30.0  3
 CMJ  Var_19  C28  C29  C30  C31   179.45  30.0  3
 CMJ  Var_20  C27  C28  C29  C30  -179.19  30.0  3
 CMJ  Var_21  C26  C27  C28  C29   179.46  30.0  3
 CMJ  Var_22  C25  C26  C27  C28  -178.85  30.0  3
 CMJ  Var_23  C24  C25  C26  C27   179.68  30.0  3
 CMJ  Var_24  C23  C24  C25  C26  -178.65  30.0  3
 CMJ  Var_25  C22  C23  C24  C25   179.47  30.0  3
 CMJ  Var_26  C20  C22  C23  C24   176.49  30.0  3
 CMJ  Var_27  C21  C20  C22  C23    61.92  30.0  3
 CMJ  Var_28  C18  C19  C20  C22   173.32  30.0  3
 CMJ  Var_29  C17  C18  C19  C20  -177.04  30.0  3
 CMJ  Var_30  C16  C17  C18  C19  -178.79  30.0  3
 CMJ  Var_31  C15  C16  C17  C18   177.91  30.0  3
 CMJ  Var_32  C14  C15  C16  C17  -178.87  30.0  3
 CMJ  Var_33  C13  C14  C15  C16   178.49  30.0  3
 CMJ  Var_34  C12  C13  C14  C15  -179.02  30.0  3
 CMJ  Var_35  C11  C12  C13  C14   178.78  30.0  3
 CMJ  Var_36  C10  C11  C12  C13  -179.23  30.0  3
 CMJ  Var_37  C9   C10  C11  C12   179.42  30.0  3
 CMJ  Var_38  C8   C9   C10  C11  -179.60  30.0  3
 CMJ  Var_39  C7   C8   C9   C10   179.88  30.0  3
 CMJ  Var_40  H43  C43  C42  C41    59.71  30.0  3
 CMJ  Var_41  H21  C21  C20  C22  -177.76  30.0  3
 CMJ  Var_42  H1   C1   C2   C3   -179.90  30.0  3

