# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 07:35:38 2022
#   Inital geometry file: a 251 line input string
#   Ligand name: tetracontane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
#
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
 ULI  ULI  'tetracontane             '  ligand  122  40  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ULI
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
 ULI  CAA   C  CH3   0  -0.662   24.8066   0.3956  -0.0478
 ULI  CAB   C  CH2   0  -0.419   23.5481  -0.4586   0.0223
 ULI  CAC   C  CH2   0  -0.406   22.2702   0.3692  -0.0414
 ULI  CAD   C  CH2   0  -0.412   21.0005  -0.4701   0.0273
 ULI  CAE   C  CH2   0  -0.411   19.7262   0.3613  -0.0536
 ULI  CAF   C  CH2   0  -0.412   18.4539  -0.4731   0.0274
 ULI  CAG   C  CH2   0  -0.412   17.1820   0.3611  -0.0608
 ULI  CAH   C  CH2   0  -0.412   15.9078  -0.4681   0.0384
 ULI  CAI   C  CH2   0  -0.412   14.6376   0.3664  -0.0685
 ULI  CAJ   C  CH2   0  -0.412   13.3619  -0.4585   0.0461
 ULI  CAK   C  CH2   0  -0.412   12.0929   0.3765  -0.0708
 ULI  CAL   C  CH2   0  -0.412   10.8164  -0.4447   0.0601
 ULI  CAM   C  CH2   0  -0.412    9.5478   0.3885  -0.0723
 ULI  CAN   C  CH2   0  -0.412    8.2712  -0.4300   0.0726
 ULI  CAO   C  CH2   0  -0.411    7.0026   0.4015  -0.0693
 ULI  CAP   C  CH2   0  -0.411    5.7262  -0.4162   0.0817
 ULI  CAQ   C  CH2   0  -0.412    4.4573   0.4143  -0.0625
 ULI  CAR   C  CH2   0  -0.411    3.1812  -0.4038   0.0899
 ULI  CAS   C  CH2   0  -0.412    1.9118   0.4261  -0.0538
 ULI  CAT   C  CH2   0  -0.411    0.6363  -0.3932   0.0959
 ULI  CAU   C  CH2   0  -0.412   -0.6336   0.4360  -0.0473
 ULI  CAV   C  CH2   0  -0.411   -1.9086  -0.3842   0.1016
 ULI  CAW   C  CH2   0  -0.412   -3.1790   0.4447  -0.0397
 ULI  CAX   C  CH2   0  -0.419  -23.5487   0.3879  -0.0795
 ULI  CAY   C  CH2   0  -0.406  -22.2641  -0.4317  -0.0520
 ULI  CAZ   C  CH2   0  -0.412  -21.0009   0.4203  -0.0548
 ULI  CBA   C  CH2   0  -0.412  -19.7208  -0.4051  -0.0139
 ULI  CBB   C  CH2   0  -0.412  -18.4543   0.4420  -0.0362
 ULI  CBC   C  CH2   0  -0.412  -17.1769  -0.3863   0.0250
 ULI  CBD   C  CH2   0  -0.412  -15.9077   0.4556  -0.0181
 ULI  CBE   C  CH2   0  -0.412  -14.6327  -0.3763   0.0463
 ULI  CBF   C  CH2   0  -0.412  -13.3614   0.4609  -0.0197
 ULI  CBG   C  CH2   0  -0.412  -12.0882  -0.3711   0.0715
 ULI  CBH   C  CH2   0  -0.412  -10.8154   0.4609  -0.0241
 ULI  CBI   C  CH2   0  -0.412   -9.5435  -0.3697   0.0915
 ULI  CBJ   C  CH2   0  -0.412   -8.2698   0.4573  -0.0301
 ULI  CBK   C  CH2   0  -0.412   -6.9986  -0.3719   0.1012
 ULI  CBL   C  CH2   0  -0.412   -5.7243   0.4519  -0.0334
 ULI  CBM   C  CH2   0  -0.412   -4.4537  -0.3769   0.1048
 ULI  HAA   H  HCH3  0   0.215   24.8474   1.1049   0.7810
 ULI  HAAA  H  HCH3  0   0.225   25.7110  -0.2127  -0.0065
 ULI  HAAB  H  HCH3  0   0.215   24.8386   0.9717  -0.9748
 ULI  HAB   H  HCH2  0   0.210   23.5505  -1.1836  -0.7975
 ULI  HABA  H  HCH2  0   0.210   23.5531  -1.0462   0.9459
 ULI  HAC   H  HCH2  0   0.206   22.2691   1.0960   0.7789
 ULI  HACA  H  HCH2  0   0.205   22.2670   0.9583  -0.9659
 ULI  HAD   H  HCH2  0   0.206   21.0064  -1.2050  -0.7857
 ULI  HADA  H  HCH2  0   0.206   20.9985  -1.0492   0.9579
 ULI  HAE   H  HCH2  0   0.206   19.7247   1.1026   0.7535
 ULI  HAEA  H  HCH2  0   0.206   19.7260   0.9332  -0.9885
 ULI  HAF   H  HCH2  0   0.206   18.4559  -1.2173  -0.7769
 ULI  HAFA  H  HCH2  0   0.206   18.4520  -1.0413   0.9647
 ULI  HAG   H  HCH2  0   0.206   17.1862   1.1144   0.7351
 ULI  HAGA  H  HCH2  0   0.206   17.1797   0.9190  -1.0042
 ULI  HAH   H  HCH2  0   0.206   15.9081  -1.2305  -0.7486
 ULI  HAHA  H  HCH2  0   0.206   15.9045  -1.0150   0.9883
 ULI  HAI   H  HCH2  0   0.206   14.6424   1.1360   0.7117
 ULI  HAIA  H  HCH2  0   0.206   14.6373   0.9048  -1.0232
 ULI  HAJ   H  HCH2  0   0.206   13.3591  -1.2325  -0.7297
 ULI  HAJA  H  HCH2  0   0.206   13.3595  -0.9912   1.0039
 ULI  HAK   H  HCH2  0   0.206   12.1009   1.1582   0.6972
 ULI  HAKA  H  HCH2  0   0.206   12.0910   0.8998  -1.0338
 ULI  HAL   H  HCH2  0   0.206   10.8129  -1.2338  -0.7003
 ULI  HALA  H  HCH2  0   0.206   10.8141  -0.9587   1.0281
 ULI  HAM   H  HCH2  0   0.206    9.5558   1.1840   0.6815
 ULI  HAMA  H  HCH2  0   0.206    9.5463   0.8943  -1.0445
 ULI  HAN   H  HCH2  0   0.206    8.2662  -1.2299  -0.6765
 ULI  HANA  H  HCH2  0   0.206    8.2701  -0.9302   1.0477
 ULI  HAO   H  HCH2  0   0.206    7.0095   1.2040   0.6771
 ULI  HAOA  H  HCH2  0   0.206    7.0019   0.8984  -1.0461
 ULI  HAP   H  HCH2  0   0.206    5.7202  -1.2198  -0.6635
 ULI  HAPA  H  HCH2  0   0.206    5.7266  -0.9118   1.0592
 ULI  HAQ   H  HCH2  0   0.206    4.4635   1.2188   0.6817
 ULI  HAQA  H  HCH2  0   0.206    4.4565   0.9087  -1.0406
 ULI  HAR   H  HCH2  0   0.206    3.1751  -1.2077  -0.6548
 ULI  HARA  H  HCH2  0   0.206    3.1823  -0.8988   1.0677
 ULI  HAS   H  HCH2  0   0.206    1.9169   1.2290   0.6922
 ULI  HASA  H  HCH2  0   0.206    1.9114   0.9225  -1.0308
 ULI  HAT   H  HCH2  0   0.206    0.6314  -1.1955  -0.6506
 ULI  HATA  H  HCH2  0   0.206    0.6368  -0.8904   1.0726
 ULI  HAU   H  HCH2  0   0.206   -0.6291   1.2385   0.6991
 ULI  HAUA  H  HCH2  0   0.206   -0.6342   0.9330  -1.0242
 ULI  HAV   H  HCH2  0   0.206   -1.9134  -1.1853  -0.6463
 ULI  HAVA  H  HCH2  0   0.206   -1.9075  -0.8829   1.0775
 ULI  HAW   H  HCH2  0   0.206   -3.1757   1.2442   0.7100
 ULI  HAWA  H  HCH2  0   0.206   -3.1790   0.9456  -1.0145
 ULI  HAX   H  HCH2  0   0.210  -23.5687   1.0578   0.7859
 ULI  HAXA  H  HCH2  0   0.210  -23.5464   1.0346  -0.9626
 ULI  HAY   H  HCH2  0   0.205  -22.2658  -1.0761   0.8347
 ULI  HAZ   H  HCH2  0   0.206  -20.9947   1.0569  -0.9470
 ULI  HAZA  H  HCH2  0   0.206  -21.0206   1.1023   0.8028
 ULI  HBA   H  HCH2  0   0.206  -19.7225  -1.0319   0.8852
 ULI  HBAA  H  HCH2  0   0.206  -19.7080  -1.0968  -0.8639
 ULI  HBB   H  HCH2  0   0.206  -18.4457   1.0571  -0.9434
 ULI  HBBA  H  HCH2  0   0.206  -18.4719   1.1445   0.8047
 ULI  HBC   H  HCH2  0   0.206  -17.1808  -0.9904   0.9394
 ULI  HBCA  H  HCH2  0   0.206  -17.1668  -1.0991  -0.8074
 ULI  HBD   H  HCH2  0   0.206  -15.9031   1.0585  -0.9334
 ULI  HBDA  H  HCH2  0   0.206  -15.9169   1.1693   0.8135
 ULI  HBE   H  HCH2  0   0.206  -14.6319  -0.9664   0.9700
 ULI  HBEA  H  HCH2  0   0.206  -14.6311  -1.1017  -0.7751
 ULI  HBF   H  HCH2  0   0.206  -13.3543   1.0353  -0.9532
 ULI  HBFA  H  HCH2  0   0.206  -13.3699   1.2000   0.7894
 ULI  HBG   H  HCH2  0   0.206  -12.0877  -0.9295   1.0145
 ULI  HBGA  H  HCH2  0   0.206  -12.0888  -1.1239  -0.7249
 ULI  HBH   H  HCH2  0   0.206  -10.8093   1.0047  -0.9757
 ULI  HBHA  H  HCH2  0   0.206  -10.8211   1.2260   0.7605
 ULI  HBI   H  HCH2  0   0.206   -9.5429  -0.8991   1.0511
 ULI  HBIA  H  HCH2  0   0.206   -9.5458  -1.1467  -0.6814
 ULI  HBJ   H  HCH2  0   0.206   -8.2663   0.9771  -0.9949
 ULI  HBJA  H  HCH2  0   0.206   -8.2715   1.2419   0.7350
 ULI  HBK   H  HCH2  0   0.206   -6.9988  -0.8847   1.0699
 ULI  HBKA  H  HCH2  0   0.206   -7.0009  -1.1623  -0.6579
 ULI  HBL   H  HCH2  0   0.206   -5.7223   0.9604  -1.0043
 ULI  HBLA  H  HCH2  0   0.206   -5.7237   1.2456   0.7223
 ULI  HBM   H  HCH2  0   0.206   -4.4576  -1.1747  -0.6466
 ULI  HBMA  H  HCH2  0   0.206   -4.4529  -0.8800   1.0785
 ULI  C40   C  CH3   0  -0.662  -24.7997  -0.4803  -0.0837
 ULI  H79   H  HCH2  0   0.206  -22.2478  -1.1071  -0.9151
 ULI  H80   H  HCH3  0   0.215  -24.8399  -1.1143   0.8042
 ULI  H81   H  HCH3  0   0.225  -25.7098   0.1211  -0.1013
 ULI  H82   H  HCH3  0   0.215  -24.8196  -1.1355  -0.9568

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
 ULI  CAA  CAB   single  1.523  0.020  1.523
 ULI  CAA  HAA   single  0.970  0.020  1.090
 ULI  CAA  HAAA  single  0.970  0.020  1.090
 ULI  CAA  HAAB  single  0.970  0.020  1.090
 ULI  CAB  CAC   single  1.524  0.020  1.524
 ULI  CAB  HAB   single  0.970  0.020  1.090
 ULI  CAB  HABA  single  0.970  0.020  1.090
 ULI  CAC  HAC   single  0.970  0.020  1.090
 ULI  CAC  HACA  single  0.970  0.020  1.090
 ULI  CAD  CAC   single  1.524  0.020  1.524
 ULI  CAD  CAE   single  1.524  0.020  1.524
 ULI  CAD  HAD   single  0.970  0.020  1.090
 ULI  CAD  HADA  single  0.970  0.020  1.090
 ULI  CAE  HAE   single  0.970  0.020  1.090
 ULI  CAE  HAEA  single  0.970  0.020  1.090
 ULI  CAF  CAE   single  1.524  0.020  1.524
 ULI  CAF  CAG   single  1.524  0.020  1.524
 ULI  CAF  HAF   single  0.970  0.020  1.090
 ULI  CAF  HAFA  single  0.970  0.020  1.090
 ULI  CAG  CAH   single  1.524  0.020  1.524
 ULI  CAG  HAG   single  0.970  0.020  1.090
 ULI  CAG  HAGA  single  0.970  0.020  1.090
 ULI  CAH  CAI   single  1.524  0.020  1.524
 ULI  CAH  HAH   single  0.970  0.020  1.090
 ULI  CAH  HAHA  single  0.970  0.020  1.090
 ULI  CAI  CAJ   single  1.523  0.020  1.523
 ULI  CAI  HAI   single  0.970  0.020  1.090
 ULI  CAI  HAIA  single  0.970  0.020  1.090
 ULI  CAJ  CAK   single  1.524  0.020  1.524
 ULI  CAJ  HAJ   single  0.970  0.020  1.090
 ULI  CAJ  HAJA  single  0.970  0.020  1.090
 ULI  CAK  CAL   single  1.523  0.020  1.523
 ULI  CAK  HAK   single  0.970  0.020  1.090
 ULI  CAK  HAKA  single  0.970  0.020  1.090
 ULI  CAL  CAM   single  1.523  0.020  1.523
 ULI  CAL  HAL   single  0.970  0.020  1.090
 ULI  CAL  HALA  single  0.970  0.020  1.090
 ULI  CAM  CAN   single  1.523  0.020  1.523
 ULI  CAM  HAM   single  0.970  0.020  1.090
 ULI  CAM  HAMA  single  0.970  0.020  1.090
 ULI  CAN  CAO   single  1.523  0.020  1.523
 ULI  CAN  HAN   single  0.970  0.020  1.090
 ULI  CAN  HANA  single  0.970  0.020  1.090
 ULI  CAO  CAP   single  1.523  0.020  1.523
 ULI  CAO  HAO   single  0.970  0.020  1.090
 ULI  CAO  HAOA  single  0.970  0.020  1.090
 ULI  CAP  CAQ   single  1.523  0.020  1.523
 ULI  CAP  HAP   single  0.970  0.020  1.090
 ULI  CAP  HAPA  single  0.970  0.020  1.090
 ULI  CAQ  CAR   single  1.523  0.020  1.523
 ULI  CAQ  HAQ   single  0.970  0.020  1.090
 ULI  CAQ  HAQA  single  0.970  0.020  1.090
 ULI  CAR  CAS   single  1.523  0.020  1.523
 ULI  CAR  HAR   single  0.970  0.020  1.090
 ULI  CAR  HARA  single  0.970  0.020  1.090
 ULI  CAS  CAT   single  1.523  0.020  1.523
 ULI  CAS  HAS   single  0.970  0.020  1.090
 ULI  CAS  HASA  single  0.970  0.020  1.090
 ULI  CAT  CAU   single  1.523  0.020  1.523
 ULI  CAT  HAT   single  0.970  0.020  1.090
 ULI  CAT  HATA  single  0.970  0.020  1.090
 ULI  CAU  CAV   single  1.523  0.020  1.523
 ULI  CAU  HAU   single  0.970  0.020  1.090
 ULI  CAU  HAUA  single  0.970  0.020  1.090
 ULI  CAV  CAW   single  1.523  0.020  1.523
 ULI  CAV  HAV   single  0.970  0.020  1.090
 ULI  CAV  HAVA  single  0.970  0.020  1.090
 ULI  CAW  CBM   single  1.523  0.020  1.523
 ULI  CAW  HAW   single  0.970  0.020  1.090
 ULI  CAW  HAWA  single  0.970  0.020  1.090
 ULI  CAX  CAY   single  1.524  0.020  1.524
 ULI  CAX  HAX   single  0.970  0.020  1.090
 ULI  CAX  HAXA  single  0.970  0.020  1.090
 ULI  CAY  CAZ   single  1.524  0.020  1.524
 ULI  CAY  HAY   single  0.970  0.020  1.090
 ULI  CAZ  CBA   single  1.524  0.020  1.524
 ULI  CAZ  HAZ   single  0.970  0.020  1.090
 ULI  CAZ  HAZA  single  0.970  0.020  1.090
 ULI  CBA  HBA   single  0.970  0.020  1.090
 ULI  CBA  HBAA  single  0.970  0.020  1.090
 ULI  CBB  CBA   single  1.524  0.020  1.524
 ULI  CBB  CBC   single  1.524  0.020  1.524
 ULI  CBB  HBB   single  0.970  0.020  1.090
 ULI  CBB  HBBA  single  0.970  0.020  1.090
 ULI  CBC  HBC   single  0.970  0.020  1.090
 ULI  CBC  HBCA  single  0.970  0.020  1.090
 ULI  CBD  CBC   single  1.524  0.020  1.524
 ULI  CBD  CBE   single  1.524  0.020  1.524
 ULI  CBD  HBD   single  0.970  0.020  1.090
 ULI  CBD  HBDA  single  0.970  0.020  1.090
 ULI  CBE  HBE   single  0.970  0.020  1.090
 ULI  CBE  HBEA  single  0.970  0.020  1.090
 ULI  CBF  CBE   single  1.524  0.020  1.524
 ULI  CBF  CBG   single  1.524  0.020  1.524
 ULI  CBF  HBF   single  0.970  0.020  1.090
 ULI  CBF  HBFA  single  0.970  0.020  1.090
 ULI  CBG  HBG   single  0.970  0.020  1.090
 ULI  CBG  HBGA  single  0.970  0.020  1.090
 ULI  CBH  CBG   single  1.524  0.020  1.524
 ULI  CBH  CBI   single  1.524  0.020  1.524
 ULI  CBH  HBH   single  0.970  0.020  1.090
 ULI  CBH  HBHA  single  0.970  0.020  1.090
 ULI  CBI  HBI   single  0.970  0.020  1.090
 ULI  CBI  HBIA  single  0.970  0.020  1.090
 ULI  CBJ  CBI   single  1.523  0.020  1.523
 ULI  CBJ  HBJ   single  0.970  0.020  1.090
 ULI  CBJ  HBJA  single  0.970  0.020  1.090
 ULI  CBK  CBJ   single  1.523  0.020  1.523
 ULI  CBK  HBK   single  0.970  0.020  1.090
 ULI  CBK  HBKA  single  0.970  0.020  1.090
 ULI  CBL  CBK   single  1.523  0.020  1.523
 ULI  CBL  HBL   single  0.970  0.020  1.090
 ULI  CBL  HBLA  single  0.970  0.020  1.090
 ULI  CBM  CBL   single  1.523  0.020  1.523
 ULI  CBM  HBM   single  0.970  0.020  1.090
 ULI  CBM  HBMA  single  0.970  0.020  1.090
 ULI  CAX  C40   single  1.523  0.020  1.523
 ULI  CAY  H79   single  0.970  0.020  1.090
 ULI  C40  H80   single  0.970  0.020  1.090
 ULI  C40  H81   single  0.970  0.020  1.090
 ULI  C40  H82   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
 ULI  HAAB  CAA  HAAA  107.59  3.000
 ULI  HAAB  CAA  HAA   107.50  3.000
 ULI  HAAA  CAA  HAA   107.61  3.000
 ULI  HAAB  CAA  CAB   111.06  3.000
 ULI  HAAA  CAA  CAB   111.76  3.000
 ULI  HAA   CAA  CAB   111.12  3.000
 ULI  HABA  CAB  HAB   106.05  3.000
 ULI  HABA  CAB  CAC   109.31  3.000
 ULI  HAB   CAB  CAC   109.29  3.000
 ULI  HABA  CAB  CAA   109.65  3.000
 ULI  HAB   CAB  CAA   109.59  3.000
 ULI  CAC   CAB  CAA   112.74  3.000
 ULI  HACA  CAC  HAC   105.96  3.000
 ULI  HACA  CAC  CAD   109.37  3.000
 ULI  HAC   CAC  CAD   109.31  3.000
 ULI  CAD   CAC  CAB   113.43  3.000
 ULI  HACA  CAC  CAB   109.24  3.000
 ULI  HAC   CAC  CAB   109.25  3.000
 ULI  HADA  CAD  HAD   106.00  3.000
 ULI  HADA  CAD  CAE   109.38  3.000
 ULI  HAD   CAD  CAE   109.33  3.000
 ULI  HADA  CAD  CAC   109.32  3.000
 ULI  HAD   CAD  CAC   109.36  3.000
 ULI  CAE   CAD  CAC   113.20  3.000
 ULI  HAEA  CAE  HAE   105.98  3.000
 ULI  HAEA  CAE  CAF   109.33  3.000
 ULI  HAE   CAE  CAF   109.28  3.000
 ULI  CAF   CAE  CAD   113.37  3.000
 ULI  HAEA  CAE  CAD   109.28  3.000
 ULI  HAE   CAE  CAD   109.34  3.000
 ULI  HAFA  CAF  HAF   106.00  3.000
 ULI  HAFA  CAF  CAG   109.39  3.000
 ULI  HAF   CAF  CAG   109.32  3.000
 ULI  HAFA  CAF  CAE   109.32  3.000
 ULI  HAF   CAF  CAE   109.35  3.000
 ULI  CAG   CAF  CAE   113.21  3.000
 ULI  HAGA  CAG  HAG   105.98  3.000
 ULI  HAGA  CAG  CAH   109.35  3.000
 ULI  HAG   CAG  CAH   109.27  3.000
 ULI  HAGA  CAG  CAF   109.29  3.000
 ULI  HAG   CAG  CAF   109.34  3.000
 ULI  CAH   CAG  CAF   113.35  3.000
 ULI  HAHA  CAH  HAH   105.98  3.000
 ULI  HAHA  CAH  CAI   109.37  3.000
 ULI  HAH   CAH  CAI   109.33  3.000
 ULI  HAHA  CAH  CAG   109.30  3.000
 ULI  HAH   CAH  CAG   109.37  3.000
 ULI  CAI   CAH  CAG   113.24  3.000
 ULI  HAIA  CAI  HAI   105.97  3.000
 ULI  HAIA  CAI  CAJ   109.35  3.000
 ULI  HAI   CAI  CAJ   109.29  3.000
 ULI  HAIA  CAI  CAH   109.29  3.000
 ULI  HAI   CAI  CAH   109.33  3.000
 ULI  CAJ   CAI  CAH   113.35  3.000
 ULI  HAJA  CAJ  HAJ   105.98  3.000
 ULI  HAJA  CAJ  CAK   109.37  3.000
 ULI  HAJ   CAJ  CAK   109.31  3.000
 ULI  HAJA  CAJ  CAI   109.31  3.000
 ULI  HAJ   CAJ  CAI   109.35  3.000
 ULI  CAK   CAJ  CAI   113.26  3.000
 ULI  HAKA  CAK  HAK   105.98  3.000
 ULI  HAKA  CAK  CAL   109.35  3.000
 ULI  HAK   CAK  CAL   109.29  3.000
 ULI  HAKA  CAK  CAJ   109.30  3.000
 ULI  HAK   CAK  CAJ   109.34  3.000
 ULI  CAL   CAK  CAJ   113.32  3.000
 ULI  HALA  CAL  HAL   105.97  3.000
 ULI  HALA  CAL  CAM   109.36  3.000
 ULI  HAL   CAL  CAM   109.32  3.000
 ULI  HALA  CAL  CAK   109.30  3.000
 ULI  HAL   CAL  CAK   109.35  3.000
 ULI  CAM   CAL  CAK   113.29  3.000
 ULI  HAMA  CAM  HAM   105.97  3.000
 ULI  HAMA  CAM  CAN   109.34  3.000
 ULI  HAM   CAM  CAN   109.31  3.000
 ULI  HAMA  CAM  CAL   109.31  3.000
 ULI  HAM   CAM  CAL   109.34  3.000
 ULI  CAN   CAM  CAL   113.31  3.000
 ULI  HANA  CAN  HAN   105.97  3.000
 ULI  HANA  CAN  CAO   109.34  3.000
 ULI  HAN   CAN  CAO   109.32  3.000
 ULI  HANA  CAN  CAM   109.31  3.000
 ULI  HAN   CAN  CAM   109.33  3.000
 ULI  CAO   CAN  CAM   113.31  3.000
 ULI  HAOA  CAO  HAO   105.97  3.000
 ULI  HAOA  CAO  CAP   109.34  3.000
 ULI  HAO   CAO  CAP   109.32  3.000
 ULI  HAOA  CAO  CAN   109.33  3.000
 ULI  HAO   CAO  CAN   109.33  3.000
 ULI  CAP   CAO  CAN   113.30  3.000
 ULI  HAPA  CAP  HAP   105.96  3.000
 ULI  HAPA  CAP  CAQ   109.34  3.000
 ULI  HAP   CAP  CAQ   109.32  3.000
 ULI  HAPA  CAP  CAO   109.32  3.000
 ULI  HAP   CAP  CAO   109.31  3.000
 ULI  CAQ   CAP  CAO   113.33  3.000
 ULI  HAQA  CAQ  HAQ   105.96  3.000
 ULI  HAQA  CAQ  CAR   109.32  3.000
 ULI  HAQ   CAQ  CAR   109.33  3.000
 ULI  HAQA  CAQ  CAP   109.33  3.000
 ULI  HAQ   CAQ  CAP   109.34  3.000
 ULI  CAR   CAQ  CAP   113.30  3.000
 ULI  HARA  CAR  HAR   105.96  3.000
 ULI  HARA  CAR  CAS   109.33  3.000
 ULI  HAR   CAR  CAS   109.32  3.000
 ULI  HARA  CAR  CAQ   109.33  3.000
 ULI  HAR   CAR  CAQ   109.31  3.000
 ULI  CAS   CAR  CAQ   113.33  3.000
 ULI  HASA  CAS  HAS   105.96  3.000
 ULI  HASA  CAS  CAT   109.32  3.000
 ULI  HAS   CAS  CAT   109.33  3.000
 ULI  HASA  CAS  CAR   109.34  3.000
 ULI  HAS   CAS  CAR   109.33  3.000
 ULI  CAT   CAS  CAR   113.30  3.000
 ULI  HATA  CAT  HAT   105.96  3.000
 ULI  HATA  CAT  CAU   109.34  3.000
 ULI  HAT   CAT  CAU   109.31  3.000
 ULI  HATA  CAT  CAS   109.34  3.000
 ULI  HAT   CAT  CAS   109.30  3.000
 ULI  CAU   CAT  CAS   113.33  3.000
 ULI  HAUA  CAU  HAU   105.97  3.000
 ULI  HAUA  CAU  CAV   109.32  3.000
 ULI  HAU   CAU  CAV   109.34  3.000
 ULI  HAUA  CAU  CAT   109.33  3.000
 ULI  HAU   CAU  CAT   109.33  3.000
 ULI  CAV   CAU  CAT   113.29  3.000
 ULI  HAVA  CAV  HAV   105.96  3.000
 ULI  HAVA  CAV  CAW   109.33  3.000
 ULI  HAV   CAV  CAW   109.32  3.000
 ULI  HAVA  CAV  CAU   109.34  3.000
 ULI  HAV   CAV  CAU   109.30  3.000
 ULI  CAW   CAV  CAU   113.32  3.000
 ULI  HAWA  CAW  HAW   105.96  3.000
 ULI  HAWA  CAW  CBM   109.32  3.000
 ULI  HAW   CAW  CBM   109.34  3.000
 ULI  HAWA  CAW  CAV   109.34  3.000
 ULI  HAW   CAW  CAV   109.33  3.000
 ULI  CBM   CAW  CAV   113.30  3.000
 ULI  C40   CAX  HAXA  109.65  3.000
 ULI  C40   CAX  HAX   109.63  3.000
 ULI  HAXA  CAX  HAX   106.04  3.000
 ULI  C40   CAX  CAY   112.70  3.000
 ULI  HAXA  CAX  CAY   109.31  3.000
 ULI  HAX   CAX  CAY   109.29  3.000
 ULI  H79   CAY  HAY   105.95  3.000
 ULI  H79   CAY  CAZ   109.31  3.000
 ULI  HAY   CAY  CAZ   109.36  3.000
 ULI  H79   CAY  CAX   109.25  3.000
 ULI  HAY   CAY  CAX   109.24  3.000
 ULI  CAZ   CAY  CAX   113.45  3.000
 ULI  HAZA  CAZ  HAZ   106.00  3.000
 ULI  HAZA  CAZ  CBA   109.34  3.000
 ULI  HAZ   CAZ  CBA   109.37  3.000
 ULI  HAZA  CAZ  CAY   109.37  3.000
 ULI  HAZ   CAZ  CAY   109.33  3.000
 ULI  CBA   CAZ  CAY   113.18  3.000
 ULI  HBAA  CBA  HBA   105.98  3.000
 ULI  HBAA  CBA  CBB   109.26  3.000
 ULI  HBA   CBA  CBB   109.35  3.000
 ULI  CBB   CBA  CAZ   113.37  3.000
 ULI  HBAA  CBA  CAZ   109.32  3.000
 ULI  HBA   CBA  CAZ   109.30  3.000
 ULI  HBBA  CBB  HBB   106.00  3.000
 ULI  HBBA  CBB  CBC   109.34  3.000
 ULI  HBB   CBB  CBC   109.38  3.000
 ULI  HBBA  CBB  CBA   109.38  3.000
 ULI  HBB   CBB  CBA   109.30  3.000
 ULI  CBC   CBB  CBA   113.20  3.000
 ULI  HBCA  CBC  HBC   105.98  3.000
 ULI  HBCA  CBC  CBD   109.28  3.000
 ULI  HBC   CBC  CBD   109.33  3.000
 ULI  CBD   CBC  CBB   113.38  3.000
 ULI  HBCA  CBC  CBB   109.32  3.000
 ULI  HBC   CBC  CBB   109.28  3.000
 ULI  HBDA  CBD  HBD   105.99  3.000
 ULI  HBDA  CBD  CBE   109.30  3.000
 ULI  HBD   CBD  CBE   109.39  3.000
 ULI  HBDA  CBD  CBC   109.36  3.000
 ULI  HBD   CBD  CBC   109.33  3.000
 ULI  CBE   CBD  CBC   113.21  3.000
 ULI  HBEA  CBE  HBE   105.98  3.000
 ULI  HBEA  CBE  CBF   109.27  3.000
 ULI  HBE   CBE  CBF   109.37  3.000
 ULI  CBF   CBE  CBD   113.35  3.000
 ULI  HBEA  CBE  CBD   109.32  3.000
 ULI  HBE   CBE  CBD   109.27  3.000
 ULI  HBFA  CBF  HBF   105.99  3.000
 ULI  HBFA  CBF  CBG   109.30  3.000
 ULI  HBF   CBF  CBG   109.37  3.000
 ULI  HBFA  CBF  CBE   109.40  3.000
 ULI  HBF   CBF  CBE   109.28  3.000
 ULI  CBG   CBF  CBE   113.24  3.000
 ULI  HBGA  CBG  HBG   105.97  3.000
 ULI  HBGA  CBG  CBH   109.27  3.000
 ULI  HBG   CBG  CBH   109.38  3.000
 ULI  CBH   CBG  CBF   113.34  3.000
 ULI  HBGA  CBG  CBF   109.34  3.000
 ULI  HBG   CBG  CBF   109.28  3.000
 ULI  HBHA  CBH  HBH   105.97  3.000
 ULI  HBHA  CBH  CBI   109.31  3.000
 ULI  HBH   CBH  CBI   109.37  3.000
 ULI  HBHA  CBH  CBG   109.39  3.000
 ULI  HBH   CBH  CBG   109.28  3.000
 ULI  CBI   CBH  CBG   113.27  3.000
 ULI  HBIA  CBI  HBI   105.96  3.000
 ULI  HBIA  CBI  CBJ   109.29  3.000
 ULI  HBI   CBI  CBJ   109.36  3.000
 ULI  CBJ   CBI  CBH   113.33  3.000
 ULI  HBIA  CBI  CBH   109.35  3.000
 ULI  HBI   CBI  CBH   109.28  3.000
 ULI  HBJA  CBJ  HBJ   105.96  3.000
 ULI  HBJA  CBJ  CBK   109.32  3.000
 ULI  HBJ   CBJ  CBK   109.35  3.000
 ULI  CBK   CBJ  CBI   113.29  3.000
 ULI  HBJA  CBJ  CBI   109.36  3.000
 ULI  HBJ   CBJ  CBI   109.29  3.000
 ULI  HBKA  CBK  HBK   105.95  3.000
 ULI  HBKA  CBK  CBL   109.31  3.000
 ULI  HBK   CBK  CBL   109.35  3.000
 ULI  CBL   CBK  CBJ   113.33  3.000
 ULI  HBKA  CBK  CBJ   109.34  3.000
 ULI  HBK   CBK  CBJ   109.31  3.000
 ULI  HBLA  CBL  HBL   105.96  3.000
 ULI  HBLA  CBL  CBM   109.33  3.000
 ULI  HBL   CBL  CBM   109.34  3.000
 ULI  CBM   CBL  CBK   113.29  3.000
 ULI  HBLA  CBL  CBK   109.34  3.000
 ULI  HBL   CBL  CBK   109.31  3.000
 ULI  HBMA  CBM  HBM   105.96  3.000
 ULI  HBMA  CBM  CBL   109.32  3.000
 ULI  HBM   CBM  CBL   109.33  3.000
 ULI  HBMA  CBM  CAW   109.34  3.000
 ULI  HBM   CBM  CAW   109.31  3.000
 ULI  CBL   CBM  CAW   113.32  3.000
 ULI  H82   C40  H81   107.62  3.000
 ULI  H82   C40  H80   107.53  3.000
 ULI  H81   C40  H80   107.60  3.000
 ULI  H82   C40  CAX   111.06  3.000
 ULI  H81   C40  CAX   111.78  3.000
 ULI  H80   C40  CAX   111.05  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
 ULI  Var_01  CAD  CAC  CAB  CAA   179.99  30.0  3
 ULI  Var_02  CAE  CAD  CAC  CAB  -179.31  30.0  2
 ULI  Var_03  CAF  CAE  CAD  CAC  -179.48  30.0  3
 ULI  Var_04  CAG  CAF  CAE  CAD  -179.71  30.0  2
 ULI  Var_05  CAH  CAG  CAF  CAE  -179.24  30.0  3
 ULI  Var_06  CAI  CAH  CAG  CAF  -179.24  30.0  3
 ULI  Var_07  CAJ  CAI  CAH  CAG  -179.36  30.0  3
 ULI  Var_08  CAK  CAJ  CAI  CAH  -179.60  30.0  3
 ULI  Var_09  CAL  CAK  CAJ  CAI  -179.32  30.0  3
 ULI  Var_10  CAM  CAL  CAK  CAJ  -179.36  30.0  3
 ULI  Var_11  CAN  CAM  CAL  CAK  -179.42  30.0  3
 ULI  Var_12  CAO  CAN  CAM  CAL  -179.60  30.0  3
 ULI  Var_13  CAP  CAO  CAN  CAM  -179.75  30.0  3
 ULI  Var_14  CAQ  CAP  CAO  CAN  -179.90  30.0  3
 ULI  Var_15  CAR  CAQ  CAP  CAO  -179.95  30.0  3
 ULI  Var_16  CAS  CAR  CAQ  CAP   179.99  30.0  3
 ULI  Var_17  CAT  CAS  CAR  CAQ   179.88  30.0  3
 ULI  Var_18  CAU  CAT  CAS  CAR   179.99  30.0  3
 ULI  Var_19  CAV  CAU  CAT  CAS   179.96  30.0  3
 ULI  Var_20  CAW  CAV  CAU  CAT   179.92  30.0  3
 ULI  Var_21  CBM  CAW  CAV  CAU   179.81  30.0  3
 ULI  Var_22  CBL  CBM  CAW  CAV   179.88  30.0  3
 ULI  Var_23  CBK  CBL  CBM  CAW   179.59  30.0  3
 ULI  Var_24  CBA  CAZ  CAY  CAX   179.46  30.0  3
 ULI  Var_25  CBB  CBA  CAZ  CAY   179.19  30.0  3
 ULI  Var_26  C40  CAX  CAY  CAZ   179.70  30.0  1
 ULI  Var_27  CBC  CBB  CBA  CAZ   179.17  30.0  1
 ULI  Var_28  CBD  CBC  CBB  CBA   179.14  30.0  3
 ULI  Var_29  CBE  CBD  CBC  CBB   179.88  30.0  1
 ULI  Var_30  CBF  CBE  CBD  CBC   179.05  30.0  3
 ULI  Var_31  CBG  CBF  CBE  CBD   178.90  30.0  2
 ULI  Var_32  CBH  CBG  CBF  CBE   178.77  30.0  3
 ULI  Var_33  CBI  CBH  CBG  CBF   179.00  30.0  2
 ULI  Var_34  CBJ  CBI  CBH  CBG   178.92  30.0  3
 ULI  Var_35  CBK  CBJ  CBI  CBH   179.35  30.0  2
 ULI  Var_36  CBL  CBK  CBJ  CBI   179.45  30.0  1
 ULI  Var_37  CBM  CBL  CBK  CBJ   179.72  30.0  2
 ULI  Var_38  HAA  CAA  CAB  CAC    60.08  30.0  3
 ULI  Var_39  H80  C40  CAX  CAY    59.69  30.0  3

