# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 14:32:43 2020
#   Inital geometry file: a 254 line input string
#   Ligand name: tetracosyl hexadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
#
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
 6UL  6UL  'tetracosyl hexadecanoate '  ligand  122  42  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6UL
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
 6UL  CBP   C  CH3   0  -0.663   25.4097  -1.0275   0.0434
 6UL  CBN   C  CH2   0  -0.419   24.1828  -0.1257   0.0413
 6UL  CAX   C  CH2   0  -0.406   22.8760  -0.9096   0.0307
 6UL  CAY   C  CH2   0  -0.412   21.6376  -0.0219   0.0316
 6UL  CAZ   C  CH2   0  -0.412   20.3335  -0.8099   0.0222
 6UL  CBA   C  CH2   0  -0.412   19.0937   0.0762   0.0209
 6UL  CBB   C  CH2   0  -0.412   17.7902  -0.7129   0.0177
 6UL  CBC   C  CH2   0  -0.412   16.5503   0.1730   0.0149
 6UL  CBD   C  CH2   0  -0.412   15.2464  -0.6155   0.0141
 6UL  CBE   C  CH2   0  -0.412   14.0075   0.2717   0.0109
 6UL  CBF   C  CH2   0  -0.412   12.7022  -0.5142   0.0103
 6UL  CBG   C  CH2   0  -0.412   11.4657   0.3764   0.0097
 6UL  CBH   C  CH2   0  -0.412   10.1576  -0.4046  -0.0095
 6UL  CBI   C  CH2   0  -0.412    8.9250   0.4916  -0.0087
 6UL  CBJ   C  CH2   0  -0.412    7.6131  -0.2829  -0.0293
 6UL  CBK   C  CH2   0  -0.412    6.3855   0.6200  -0.0274
 6UL  CBL   C  CH2   0  -0.412    5.0687  -0.1463  -0.0454
 6UL  CBM   C  CH2   0  -0.412    3.8475   0.7652  -0.0454
 6UL  CAW   C  CH2   0  -0.413    2.5251   0.0089  -0.0609
 6UL  CAV   C  CH2   0  -0.412    1.3118   0.9309  -0.0582
 6UL  CAU   C  CH2   0  -0.413   -0.0164   0.1848  -0.0610
 6UL  CAT   C  CH2   0  -0.427   -1.2188   1.1206  -0.0570
 6UL  CAS   C  CH2   0  -0.465   -2.5508   0.3789  -0.0567
 6UL  CAR   C  CH2   0  -0.161   -3.7108   1.3509  -0.0459
 6UL  OAQ   O  O2    0  -0.465   -4.9304   0.5969  -0.0471
 6UL  CAP   C  C     0   0.604   -6.0779   1.2643  -0.0068
 6UL  OBO   O  O     0  -0.456   -6.1422   2.4685   0.0258
 6UL  CAO   C  CH2   0  -0.584   -7.2598   0.3322  -0.0064
 6UL  CAN   C  CH2   0  -0.417   -8.6016   1.0462   0.0040
 6UL  CAM   C  CH2   0  -0.416   -9.7686   0.0666   0.0081
 6UL  CAL   C  CH2   0  -0.413  -11.1232   0.7635   0.0162
 6UL  CAK   C  CH2   0  -0.412  -12.2988  -0.2055   0.0188
 6UL  CAJ   C  CH2   0  -0.412  -13.6520   0.4946   0.0206
 6UL  CAI   C  CH2   0  -0.412  -14.8313  -0.4704   0.0238
 6UL  CAH   C  CH2   0  -0.412  -16.1827   0.2330   0.0166
 6UL  CAG   C  CH2   0  -0.412  -17.3643  -0.7292   0.0181
 6UL  CAF   C  CH2   0  -0.412  -18.7144  -0.0231   0.0029
 6UL  CAE   C  CH2   0  -0.412  -19.8975  -0.9834   0.0032
 6UL  CAD   C  CH2   0  -0.412  -21.2467  -0.2757  -0.0172
 6UL  CAC   C  CH2   0  -0.406  -22.4304  -1.2351  -0.0159
 6UL  CAB   C  CH2   0  -0.419  -23.7805  -0.5283  -0.0390
 6UL  CAA   C  CH3   0  -0.663  -24.9544  -1.4980  -0.0383
 6UL  HBP1  H  HCH3  0   0.225   26.3355  -0.4510   0.0512
 6UL  HBP2  H  HCH3  0   0.215   25.4175  -1.6769   0.9209
 6UL  HBP3  H  HCH3  0   0.216   25.4273  -1.6685  -0.8402
 6UL  HBN1  H  HCH2  0   0.210   24.2054   0.5281   0.9190
 6UL  HBN2  H  HCH2  0   0.210   24.2146   0.5363  -0.8298
 6UL  HAX1  H  HCH2  0   0.205   22.8536  -1.5632  -0.8489
 6UL  HAX2  H  HCH2  0   0.205   22.8461  -1.5750   0.9013
 6UL  HAY1  H  HCH2  0   0.206   21.6606   0.6317   0.9110
 6UL  HAY2  H  HCH2  0   0.206   21.6670   0.6425  -0.8395
 6UL  HAZ1  H  HCH2  0   0.206   20.3116  -1.4648  -0.8563
 6UL  HAZ2  H  HCH2  0   0.206   20.3040  -1.4730   0.8943
 6UL  HBA1  H  HCH2  0   0.206   19.1174   0.7343   0.8968
 6UL  HBA2  H  HCH2  0   0.206   19.1210   0.7360  -0.8537
 6UL  HBB1  H  HCH2  0   0.206   17.7670  -1.3721  -0.8575
 6UL  HBB2  H  HCH2  0   0.206   17.7627  -1.3718   0.8930
 6UL  HBC1  H  HCH2  0   0.206   16.5747   0.8328   0.8896
 6UL  HBC2  H  HCH2  0   0.206   16.5770   0.8310  -0.8610
 6UL  HBD1  H  HCH2  0   0.206   15.2219  -1.2757  -0.8603
 6UL  HBD2  H  HCH2  0   0.206   15.2193  -1.2733   0.8903
 6UL  HBE1  H  HCH2  0   0.206   14.0329   0.9324   0.8850
 6UL  HBE2  H  HCH2  0   0.206   14.0353   0.9292  -0.8654
 6UL  HBF1  H  HCH2  0   0.206   12.6752  -1.1731  -0.8650
 6UL  HBF2  H  HCH2  0   0.206   12.6740  -1.1731   0.8856
 6UL  HBG1  H  HCH2  0   0.206   11.4874   1.0265   0.8919
 6UL  HBG2  H  HCH2  0   0.206   11.5017   1.0448  -0.8582
 6UL  HBH1  H  HCH2  0   0.206   10.1345  -1.0525  -0.8931
 6UL  HBH2  H  HCH2  0   0.206   10.1205  -1.0738   0.8575
 6UL  HBI1  H  HCH2  0   0.206    8.9493   1.1396   0.8748
 6UL  HBI2  H  HCH2  0   0.206    8.9646   1.1612  -0.8754
 6UL  HBJ1  H  HCH2  0   0.206    7.5864  -0.9301  -0.9133
 6UL  HBJ2  H  HCH2  0   0.206    7.5724  -0.9526   0.8371
 6UL  HBK1  H  HCH2  0   0.206    6.4150   1.2682   0.8559
 6UL  HBK2  H  HCH2  0   0.206    6.4277   1.2894  -0.8941
 6UL  HBL1  H  HCH2  0   0.206    5.0375  -0.7961  -0.9275
 6UL  HBL2  H  HCH2  0   0.206    5.0239  -0.8132   0.8230
 6UL  HBM1  H  HCH2  0   0.206    3.8825   1.4157   0.8359
 6UL  HBM2  H  HCH2  0   0.206    3.8943   1.4318  -0.9140
 6UL  HAW1  H  HCH2  0   0.207    2.4865  -0.6399  -0.9432
 6UL  HAW2  H  HCH2  0   0.207    2.4763  -0.6580   0.8073
 6UL  HAV1  H  HCH2  0   0.208    1.3574   1.5856   0.8193
 6UL  HAV2  H  HCH2  0   0.208    1.3585   1.5919  -0.9310
 6UL  HAU1  H  HCH2  0   0.211   -0.0671  -0.4689  -0.9387
 6UL  HAU2  H  HCH2  0   0.211   -0.0665  -0.4746   0.8124
 6UL  HAT1  H  HCH2  0   0.217   -1.1635   1.7746   0.8200
 6UL  HAT2  H  HCH2  0   0.217   -1.1664   1.7790  -0.9309
 6UL  HAS1  H  HCH2  0   0.230   -2.6140  -0.2639  -0.9399
 6UL  HAS2  H  HCH2  0   0.230   -2.6081  -0.2742   0.8192
 6UL  HAR1  H  HCH2  0   0.229   -3.6688   1.9879   0.8414
 6UL  HAR2  H  HCH2  0   0.229   -3.6764   2.0003  -0.9247
 6UL  HAO1  H  HCH2  0   0.271   -7.1796  -0.3228  -0.8800
 6UL  HAO2  H  HCH2  0   0.272   -7.1704  -0.3295   0.8616
 6UL  HAN1  H  HCH2  0   0.224   -8.6710   1.6951   0.8811
 6UL  HAN2  H  HCH2  0   0.224   -8.6810   1.6992  -0.8693
 6UL  HAM1  H  HCH2  0   0.212   -9.7006  -0.5871  -0.8686
 6UL  HAM2  H  HCH2  0   0.212   -9.6913  -0.5900   0.8818
 6UL  HAL1  H  HCH2  0   0.209  -11.1899   1.4169   0.8933
 6UL  HAL2  H  HCH2  0   0.208  -11.1978   1.4214  -0.8569
 6UL  HAK1  H  HCH2  0   0.207  -12.2302  -0.8614  -0.8562
 6UL  HAK2  H  HCH2  0   0.207  -12.2265  -0.8612   0.8939
 6UL  HAJ1  H  HCH2  0   0.207  -13.7201   1.1524   0.8945
 6UL  HAJ2  H  HCH2  0   0.206  -13.7228   1.1491  -0.8555
 6UL  HAI1  H  HCH2  0   0.206  -14.7611  -1.1313  -0.8476
 6UL  HAI2  H  HCH2  0   0.206  -14.7645  -1.1220   0.9024
 6UL  HAH1  H  HCH2  0   0.206  -16.2532   0.8943   0.8876
 6UL  HAH2  H  HCH2  0   0.206  -16.2480   0.8846  -0.8622
 6UL  HAG1  H  HCH2  0   0.206  -17.2918  -1.3931  -0.8507
 6UL  HAG2  H  HCH2  0   0.206  -17.3027  -1.3779   0.8993
 6UL  HAF1  H  HCH2  0   0.206  -18.7872   0.6412   0.8714
 6UL  HAF2  H  HCH2  0   0.206  -18.7749   0.6256  -0.8784
 6UL  HAE1  H  HCH2  0   0.206  -19.8234  -1.6495  -0.8638
 6UL  HAE2  H  HCH2  0   0.206  -19.8394  -1.6301   0.8861
 6UL  HAD1  H  HCH2  0   0.206  -21.3203   0.3912   0.8492
 6UL  HAD2  H  HCH2  0   0.206  -21.3047   0.3702  -0.9007
 6UL  HAC1  H  HCH2  0   0.205  -22.3568  -1.9039  -0.8811
 6UL  HAC2  H  HCH2  0   0.205  -22.3742  -1.8797   0.8687
 6UL  HAB1  H  HCH2  0   0.210  -23.8541   0.1384   0.8261
 6UL  HAB2  H  HCH2  0   0.210  -23.8360   0.1163  -0.9221
 6UL  HAA1  H  HCH3  0   0.216  -24.9214  -2.1546  -0.9097
 6UL  HAA2  H  HCH3  0   0.216  -24.9402  -2.1304   0.8513
 6UL  HAA3  H  HCH3  0   0.225  -25.9105  -0.9736  -0.0555

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
 6UL  CBP  CBN   single  1.523  0.020  1.523
 6UL  CBP  HBP1  single  0.970  0.020  1.090
 6UL  CBP  HBP2  single  0.970  0.020  1.090
 6UL  CBP  HBP3  single  0.970  0.020  1.090
 6UL  CBN  CAX   single  1.524  0.020  1.524
 6UL  CBN  HBN1  single  0.970  0.020  1.090
 6UL  CBN  HBN2  single  0.970  0.020  1.090
 6UL  CAX  CAY   single  1.524  0.020  1.524
 6UL  CAX  HAX1  single  0.970  0.020  1.090
 6UL  CAX  HAX2  single  0.970  0.020  1.090
 6UL  CAY  CAZ   single  1.524  0.020  1.524
 6UL  CAY  HAY1  single  0.970  0.020  1.090
 6UL  CAY  HAY2  single  0.970  0.020  1.090
 6UL  CAZ  CBA   single  1.524  0.020  1.524
 6UL  CAZ  HAZ1  single  0.970  0.020  1.090
 6UL  CAZ  HAZ2  single  0.970  0.020  1.090
 6UL  CBA  CBB   single  1.524  0.020  1.524
 6UL  CBA  HBA1  single  0.970  0.020  1.090
 6UL  CBA  HBA2  single  0.970  0.020  1.090
 6UL  CBB  CBC   single  1.524  0.020  1.524
 6UL  CBB  HBB1  single  0.970  0.020  1.090
 6UL  CBB  HBB2  single  0.970  0.020  1.090
 6UL  CBC  CBD   single  1.524  0.020  1.524
 6UL  CBC  HBC1  single  0.970  0.020  1.090
 6UL  CBC  HBC2  single  0.970  0.020  1.090
 6UL  CBD  CBE   single  1.524  0.020  1.524
 6UL  CBD  HBD1  single  0.970  0.020  1.090
 6UL  CBD  HBD2  single  0.970  0.020  1.090
 6UL  CBE  CBF   single  1.524  0.020  1.524
 6UL  CBE  HBE1  single  0.970  0.020  1.090
 6UL  CBE  HBE2  single  0.970  0.020  1.090
 6UL  CBF  CBG   single  1.524  0.020  1.524
 6UL  CBF  HBF1  single  0.970  0.020  1.090
 6UL  CBF  HBF2  single  0.970  0.020  1.090
 6UL  CBG  CBH   single  1.524  0.020  1.524
 6UL  CBG  HBG1  single  0.970  0.020  1.090
 6UL  CBG  HBG2  single  0.970  0.020  1.090
 6UL  CBH  CBI   single  1.524  0.020  1.524
 6UL  CBH  HBH1  single  0.970  0.020  1.090
 6UL  CBH  HBH2  single  0.970  0.020  1.090
 6UL  CBI  CBJ   single  1.524  0.020  1.524
 6UL  CBI  HBI1  single  0.970  0.020  1.090
 6UL  CBI  HBI2  single  0.970  0.020  1.090
 6UL  CBJ  CBK   single  1.524  0.020  1.524
 6UL  CBJ  HBJ1  single  0.970  0.020  1.090
 6UL  CBJ  HBJ2  single  0.970  0.020  1.090
 6UL  CBK  CBL   single  1.524  0.020  1.524
 6UL  CBK  HBK1  single  0.970  0.020  1.090
 6UL  CBK  HBK2  single  0.970  0.020  1.090
 6UL  CBL  CBM   single  1.524  0.020  1.524
 6UL  CBL  HBL1  single  0.970  0.020  1.090
 6UL  CBL  HBL2  single  0.970  0.020  1.090
 6UL  CBM  CAW   single  1.523  0.020  1.523
 6UL  CBM  HBM1  single  0.970  0.020  1.090
 6UL  CBM  HBM2  single  0.970  0.020  1.090
 6UL  CAW  CAV   single  1.524  0.020  1.524
 6UL  CAW  HAW1  single  0.970  0.020  1.090
 6UL  CAW  HAW2  single  0.970  0.020  1.090
 6UL  CAV  CAU   single  1.523  0.020  1.523
 6UL  CAV  HAV1  single  0.970  0.020  1.090
 6UL  CAV  HAV2  single  0.970  0.020  1.090
 6UL  CAU  CAT   single  1.524  0.020  1.524
 6UL  CAU  HAU1  single  0.970  0.020  1.090
 6UL  CAU  HAU2  single  0.970  0.020  1.090
 6UL  CAT  CAS   single  1.525  0.020  1.525
 6UL  CAT  HAT1  single  0.970  0.020  1.090
 6UL  CAT  HAT2  single  0.970  0.020  1.090
 6UL  CAS  CAR   single  1.513  0.020  1.513
 6UL  CAS  HAS1  single  0.970  0.020  1.090
 6UL  CAS  HAS2  single  0.970  0.020  1.090
 6UL  CAR  OAQ   single  1.434  0.020  1.434
 6UL  CAR  HAR1  single  0.970  0.020  1.090
 6UL  CAR  HAR2  single  0.970  0.020  1.090
 6UL  OAQ  CAP   single  1.328  0.020  1.328
 6UL  CAP  OBO   double  1.206  0.020  1.206
 6UL  CAP  CAO   single  1.505  0.020  1.505
 6UL  CAO  CAN   single  1.520  0.020  1.520
 6UL  CAO  HAO1  single  0.970  0.020  1.090
 6UL  CAO  HAO2  single  0.970  0.020  1.090
 6UL  CAN  CAM   single  1.524  0.020  1.524
 6UL  CAN  HAN1  single  0.970  0.020  1.090
 6UL  CAN  HAN2  single  0.970  0.020  1.090
 6UL  CAM  CAL   single  1.523  0.020  1.523
 6UL  CAM  HAM1  single  0.970  0.020  1.090
 6UL  CAM  HAM2  single  0.970  0.020  1.090
 6UL  CAL  CAK   single  1.524  0.020  1.524
 6UL  CAL  HAL1  single  0.970  0.020  1.090
 6UL  CAL  HAL2  single  0.970  0.020  1.090
 6UL  CAK  CAJ   single  1.524  0.020  1.524
 6UL  CAK  HAK1  single  0.970  0.020  1.090
 6UL  CAK  HAK2  single  0.970  0.020  1.090
 6UL  CAJ  CAI   single  1.524  0.020  1.524
 6UL  CAJ  HAJ1  single  0.970  0.020  1.090
 6UL  CAJ  HAJ2  single  0.970  0.020  1.090
 6UL  CAI  CAH   single  1.524  0.020  1.524
 6UL  CAI  HAI1  single  0.970  0.020  1.090
 6UL  CAI  HAI2  single  0.970  0.020  1.090
 6UL  CAH  CAG   single  1.524  0.020  1.524
 6UL  CAH  HAH1  single  0.970  0.020  1.090
 6UL  CAH  HAH2  single  0.970  0.020  1.090
 6UL  CAG  CAF   single  1.524  0.020  1.524
 6UL  CAG  HAG1  single  0.970  0.020  1.090
 6UL  CAG  HAG2  single  0.970  0.020  1.090
 6UL  CAF  CAE   single  1.524  0.020  1.524
 6UL  CAF  HAF1  single  0.970  0.020  1.090
 6UL  CAF  HAF2  single  0.970  0.020  1.090
 6UL  CAE  CAD   single  1.524  0.020  1.524
 6UL  CAE  HAE1  single  0.970  0.020  1.090
 6UL  CAE  HAE2  single  0.970  0.020  1.090
 6UL  CAD  CAC   single  1.524  0.020  1.524
 6UL  CAD  HAD1  single  0.970  0.020  1.090
 6UL  CAD  HAD2  single  0.970  0.020  1.090
 6UL  CAC  CAB   single  1.524  0.020  1.524
 6UL  CAC  HAC1  single  0.970  0.020  1.090
 6UL  CAC  HAC2  single  0.970  0.020  1.090
 6UL  CAB  CAA   single  1.523  0.020  1.523
 6UL  CAB  HAB1  single  0.970  0.020  1.090
 6UL  CAB  HAB2  single  0.970  0.020  1.090
 6UL  CAA  HAA1  single  0.970  0.020  1.090
 6UL  CAA  HAA2  single  0.970  0.020  1.090
 6UL  CAA  HAA3  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
 6UL  HBP3  CBP  HBP2  107.53  3.000
 6UL  HBP3  CBP  HBP1  107.61  3.000
 6UL  HBP2  CBP  HBP1  107.61  3.000
 6UL  HBP3  CBP  CBN   111.08  3.000
 6UL  HBP2  CBP  CBN   111.05  3.000
 6UL  HBP1  CBP  CBN   111.77  3.000
 6UL  HBN2  CBN  HBN1  106.04  3.000
 6UL  HBN2  CBN  CAX   109.29  3.000
 6UL  HBN1  CBN  CAX   109.30  3.000
 6UL  HBN2  CBN  CBP   109.63  3.000
 6UL  HBN1  CBN  CBP   109.64  3.000
 6UL  CAX   CBN  CBP   112.72  3.000
 6UL  HAX2  CAX  HAX1  105.95  3.000
 6UL  HAX2  CAX  CAY   109.33  3.000
 6UL  HAX1  CAX  CAY   109.34  3.000
 6UL  HAX2  CAX  CBN   109.28  3.000
 6UL  HAX1  CAX  CBN   109.26  3.000
 6UL  CAY   CAX  CBN   113.41  3.000
 6UL  HAY2  CAY  HAY1  106.00  3.000
 6UL  HAY2  CAY  CAZ   109.36  3.000
 6UL  HAY1  CAY  CAZ   109.35  3.000
 6UL  HAY2  CAY  CAX   109.33  3.000
 6UL  HAY1  CAY  CAX   109.32  3.000
 6UL  CAZ   CAY  CAX   113.22  3.000
 6UL  HAZ2  CAZ  HAZ1  106.01  3.000
 6UL  HAZ2  CAZ  CBA   109.31  3.000
 6UL  HAZ1  CAZ  CBA   109.30  3.000
 6UL  HAZ2  CAZ  CAY   109.33  3.000
 6UL  HAZ1  CAZ  CAY   109.33  3.000
 6UL  CBA   CAZ  CAY   113.31  3.000
 6UL  HBA2  CBA  HBA1  106.00  3.000
 6UL  HBA2  CBA  CBB   109.36  3.000
 6UL  HBA1  CBA  CBB   109.34  3.000
 6UL  HBA2  CBA  CAZ   109.30  3.000
 6UL  HBA1  CBA  CAZ   109.32  3.000
 6UL  CBB   CBA  CAZ   113.26  3.000
 6UL  HBB2  CBB  HBB1  106.00  3.000
 6UL  HBB2  CBB  CBC   109.30  3.000
 6UL  HBB1  CBB  CBC   109.32  3.000
 6UL  HBB2  CBB  CBA   109.34  3.000
 6UL  HBB1  CBB  CBA   109.35  3.000
 6UL  CBC   CBB  CBA   113.27  3.000
 6UL  HBC2  CBC  HBC1  106.01  3.000
 6UL  HBC2  CBC  CBD   109.34  3.000
 6UL  HBC1  CBC  CBD   109.33  3.000
 6UL  HBC2  CBC  CBB   109.31  3.000
 6UL  HBC1  CBC  CBB   109.29  3.000
 6UL  CBD   CBC  CBB   113.30  3.000
 6UL  HBD2  CBD  HBD1  106.01  3.000
 6UL  HBD2  CBD  CBE   109.33  3.000
 6UL  HBD1  CBD  CBE   109.32  3.000
 6UL  HBD2  CBD  CBC   109.35  3.000
 6UL  HBD1  CBD  CBC   109.35  3.000
 6UL  CBE   CBD  CBC   113.23  3.000
 6UL  HBE2  CBE  HBE1  105.99  3.000
 6UL  HBE2  CBE  CBF   109.32  3.000
 6UL  HBE1  CBE  CBF   109.34  3.000
 6UL  HBE2  CBE  CBD   109.29  3.000
 6UL  HBE1  CBE  CBD   109.30  3.000
 6UL  CBF   CBE  CBD   113.34  3.000
 6UL  HBF2  CBF  HBF1  106.01  3.000
 6UL  HBF2  CBF  CBG   109.32  3.000
 6UL  HBF1  CBF  CBG   109.34  3.000
 6UL  HBF2  CBF  CBE   109.38  3.000
 6UL  HBF1  CBF  CBE   109.36  3.000
 6UL  CBG   CBF  CBE   113.19  3.000
 6UL  HBG2  CBG  HBG1  105.96  3.000
 6UL  HBG2  CBG  CBH   109.32  3.000
 6UL  HBG1  CBG  CBH   109.34  3.000
 6UL  HBG2  CBG  CBF   109.27  3.000
 6UL  HBG1  CBG  CBF   109.28  3.000
 6UL  CBH   CBG  CBF   113.40  3.000
 6UL  HBH2  CBH  HBH1  106.02  3.000
 6UL  HBH2  CBH  CBI   109.35  3.000
 6UL  HBH1  CBH  CBI   109.34  3.000
 6UL  HBH2  CBH  CBG   109.40  3.000
 6UL  HBH1  CBH  CBG   109.35  3.000
 6UL  CBI   CBH  CBG   113.14  3.000
 6UL  HBI2  CBI  HBI1  105.99  3.000
 6UL  HBI2  CBI  CBJ   109.33  3.000
 6UL  HBI1  CBI  CBJ   109.30  3.000
 6UL  HBI2  CBI  CBH   109.25  3.000
 6UL  HBI1  CBI  CBH   109.28  3.000
 6UL  CBJ   CBI  CBH   113.42  3.000
 6UL  HBJ2  CBJ  HBJ1  106.02  3.000
 6UL  HBJ2  CBJ  CBK   109.34  3.000
 6UL  HBJ1  CBJ  CBK   109.35  3.000
 6UL  HBJ2  CBJ  CBI   109.39  3.000
 6UL  HBJ1  CBJ  CBI   109.39  3.000
 6UL  CBK   CBJ  CBI   113.11  3.000
 6UL  HBK2  CBK  HBK1  105.97  3.000
 6UL  HBK2  CBK  CBL   109.34  3.000
 6UL  HBK1  CBK  CBL   109.29  3.000
 6UL  HBK2  CBK  CBJ   109.26  3.000
 6UL  HBK1  CBK  CBJ   109.25  3.000
 6UL  CBL   CBK  CBJ   113.47  3.000
 6UL  HBL2  CBL  HBL1  106.01  3.000
 6UL  HBL2  CBL  CBM   109.34  3.000
 6UL  HBL1  CBL  CBM   109.38  3.000
 6UL  HBL2  CBL  CBK   109.39  3.000
 6UL  HBL1  CBL  CBK   109.41  3.000
 6UL  CBM   CBL  CBK   113.06  3.000
 6UL  HBM2  CBM  HBM1  105.96  3.000
 6UL  HBM2  CBM  CAW   109.33  3.000
 6UL  HBM1  CBM  CAW   109.30  3.000
 6UL  HBM2  CBM  CBL   109.25  3.000
 6UL  HBM1  CBM  CBL   109.24  3.000
 6UL  CAW   CBM  CBL   113.49  3.000
 6UL  HAW2  CAW  HAW1  106.02  3.000
 6UL  HAW2  CAW  CAV   109.35  3.000
 6UL  HAW1  CAW  CAV   109.36  3.000
 6UL  HAW2  CAW  CBM   109.43  3.000
 6UL  HAW1  CAW  CBM   109.43  3.000
 6UL  CAV   CAW  CBM   113.00  3.000
 6UL  HAV2  CAV  HAV1  105.99  3.000
 6UL  HAV2  CAV  CAU   109.34  3.000
 6UL  HAV1  CAV  CAU   109.29  3.000
 6UL  HAV2  CAV  CAW   109.25  3.000
 6UL  HAV1  CAV  CAW   109.25  3.000
 6UL  CAU   CAV  CAW   113.45  3.000
 6UL  HAU2  CAU  HAU1  106.11  3.000
 6UL  HAU2  CAU  CAT   109.36  3.000
 6UL  HAU1  CAU  CAT   109.39  3.000
 6UL  HAU2  CAU  CAV   109.46  3.000
 6UL  HAU1  CAU  CAV   109.51  3.000
 6UL  CAT   CAU  CAV   112.78  3.000
 6UL  HAT2  CAT  HAT1  106.11  3.000
 6UL  HAT2  CAT  CAS   109.53  3.000
 6UL  HAT1  CAT  CAS   109.54  3.000
 6UL  HAT2  CAT  CAU   109.23  3.000
 6UL  HAT1  CAT  CAU   109.20  3.000
 6UL  CAS   CAT  CAU   112.99  3.000
 6UL  HAS2  CAS  HAS1  107.01  3.000
 6UL  HAS2  CAS  CAR   109.72  3.000
 6UL  HAS1  CAS  CAR   109.81  3.000
 6UL  HAS2  CAS  CAT   109.66  3.000
 6UL  HAS1  CAS  CAT   109.64  3.000
 6UL  CAR   CAS  CAT   110.92  3.000
 6UL  HAR2  CAR  HAR1  107.76  3.000
 6UL  HAR2  CAR  OAQ   109.78  3.000
 6UL  HAR1  CAR  OAQ   109.86  3.000
 6UL  HAR2  CAR  CAS   110.59  3.000
 6UL  HAR1  CAR  CAS   110.53  3.000
 6UL  OAQ   CAR  CAS   108.31  3.000
 6UL  CAP   OAQ  CAR   118.08  3.000
 6UL  CAO   CAP  OBO   125.19  3.000
 6UL  CAO   CAP  OAQ   111.55  3.000
 6UL  OBO   CAP  OAQ   123.26  3.000
 6UL  HAO2  CAO  HAO1  105.36  3.000
 6UL  HAO2  CAO  CAN   110.52  3.000
 6UL  HAO1  CAO  CAN   110.56  3.000
 6UL  HAO2  CAO  CAP   108.08  3.000
 6UL  HAO1  CAO  CAP   108.22  3.000
 6UL  CAN   CAO  CAP   113.72  3.000
 6UL  HAN2  CAN  HAN1  106.36  3.000
 6UL  HAN2  CAN  CAM   109.30  3.000
 6UL  HAN1  CAN  CAM   109.32  3.000
 6UL  HAN2  CAN  CAO   109.83  3.000
 6UL  HAN1  CAN  CAO   109.90  3.000
 6UL  CAM   CAN  CAO   111.97  3.000
 6UL  HAM2  CAM  HAM1  106.03  3.000
 6UL  HAM2  CAM  CAL   109.43  3.000
 6UL  HAM1  CAM  CAL   109.42  3.000
 6UL  HAM2  CAM  CAN   109.48  3.000
 6UL  HAM1  CAM  CAN   109.50  3.000
 6UL  CAL   CAM  CAN   112.76  3.000
 6UL  HAL2  CAL  HAL1  106.00  3.000
 6UL  HAL2  CAL  CAK   109.31  3.000
 6UL  HAL1  CAL  CAK   109.32  3.000
 6UL  HAL2  CAL  CAM   109.33  3.000
 6UL  HAL1  CAL  CAM   109.34  3.000
 6UL  CAK   CAL  CAM   113.28  3.000
 6UL  HAK2  CAK  HAK1  105.99  3.000
 6UL  HAK2  CAK  CAJ   109.43  3.000
 6UL  HAK1  CAK  CAJ   109.37  3.000
 6UL  HAK2  CAK  CAL   109.33  3.000
 6UL  HAK1  CAK  CAL   109.33  3.000
 6UL  CAJ   CAK  CAL   113.15  3.000
 6UL  HAJ2  CAJ  HAJ1  105.96  3.000
 6UL  HAJ2  CAJ  CAI   109.26  3.000
 6UL  HAJ1  CAJ  CAI   109.30  3.000
 6UL  HAJ2  CAJ  CAK   109.32  3.000
 6UL  HAJ1  CAJ  CAK   109.38  3.000
 6UL  CAI   CAJ  CAK   113.35  3.000
 6UL  HAI2  CAI  HAI1  105.97  3.000
 6UL  HAI2  CAI  CAH   109.41  3.000
 6UL  HAI1  CAI  CAH   109.36  3.000
 6UL  HAI2  CAI  CAJ   109.33  3.000
 6UL  HAI1  CAI  CAJ   109.31  3.000
 6UL  CAH   CAI  CAJ   113.20  3.000
 6UL  HAH2  CAH  HAH1  105.95  3.000
 6UL  HAH2  CAH  CAG   109.27  3.000
 6UL  HAH1  CAH  CAG   109.29  3.000
 6UL  HAH2  CAH  CAI   109.34  3.000
 6UL  HAH1  CAH  CAI   109.38  3.000
 6UL  CAG   CAH  CAI   113.34  3.000
 6UL  HAG2  CAG  HAG1  105.97  3.000
 6UL  HAG2  CAG  CAF   109.40  3.000
 6UL  HAG1  CAG  CAF   109.36  3.000
 6UL  HAG2  CAG  CAH   109.33  3.000
 6UL  HAG1  CAG  CAH   109.30  3.000
 6UL  CAF   CAG  CAH   113.23  3.000
 6UL  HAF2  CAF  HAF1  105.95  3.000
 6UL  HAF2  CAF  CAE   109.29  3.000
 6UL  HAF1  CAF  CAE   109.28  3.000
 6UL  HAF2  CAF  CAG   109.35  3.000
 6UL  HAF1  CAF  CAG   109.38  3.000
 6UL  CAE   CAF  CAG   113.32  3.000
 6UL  HAE2  CAE  HAE1  105.97  3.000
 6UL  HAE2  CAE  CAD   109.38  3.000
 6UL  HAE1  CAE  CAD   109.36  3.000
 6UL  HAE2  CAE  CAF   109.32  3.000
 6UL  HAE1  CAE  CAF   109.29  3.000
 6UL  CAD   CAE  CAF   113.25  3.000
 6UL  HAD2  CAD  HAD1  105.97  3.000
 6UL  HAD2  CAD  CAC   109.31  3.000
 6UL  HAD1  CAD  CAC   109.29  3.000
 6UL  HAD2  CAD  CAE   109.36  3.000
 6UL  HAD1  CAD  CAE   109.36  3.000
 6UL  CAC   CAD  CAE   113.29  3.000
 6UL  HAC2  CAC  HAC1  105.96  3.000
 6UL  HAC2  CAC  CAB   109.29  3.000
 6UL  HAC1  CAC  CAB   109.30  3.000
 6UL  HAC2  CAC  CAD   109.34  3.000
 6UL  HAC1  CAC  CAD   109.35  3.000
 6UL  CAB   CAC  CAD   113.34  3.000
 6UL  HAB2  CAB  HAB1  105.99  3.000
 6UL  HAB2  CAB  CAA   109.65  3.000
 6UL  HAB1  CAB  CAA   109.61  3.000
 6UL  HAB2  CAB  CAC   109.28  3.000
 6UL  HAB1  CAB  CAC   109.27  3.000
 6UL  CAA   CAB  CAC   112.80  3.000
 6UL  HAA3  CAA  HAA2  107.63  3.000
 6UL  HAA3  CAA  HAA1  107.65  3.000
 6UL  HAA2  CAA  HAA1  107.56  3.000
 6UL  HAA3  CAA  CAB   111.69  3.000
 6UL  HAA2  CAA  CAB   111.06  3.000
 6UL  HAA1  CAA  CAB   111.07  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
 6UL  Var_01  CAY   CAX  CBN  CBP   179.87  30.0  3
 6UL  Var_02  CAZ   CAY  CAX  CBN  -179.95  30.0  3
 6UL  Var_03  CBA   CAZ  CAY  CAX  -179.91  30.0  3
 6UL  Var_04  CBB   CBA  CAZ  CAY  -179.75  30.0  3
 6UL  Var_05  CBC   CBB  CBA  CAZ  -179.94  30.0  3
 6UL  Var_06  CBD   CBC  CBB  CBA  -179.90  30.0  3
 6UL  Var_07  CBE   CBD  CBC  CBB  -179.98  30.0  3
 6UL  Var_08  CBF   CBE  CBD  CBC  -179.99  30.0  3
 6UL  Var_09  CBG   CBF  CBE  CBD   179.90  30.0  3
 6UL  Var_10  CBH   CBG  CBF  CBE   179.24  30.0  3
 6UL  Var_11  CBI   CBH  CBG  CBF   179.95  30.0  3
 6UL  Var_12  CBJ   CBI  CBH  CBG   179.94  30.0  3
 6UL  Var_13  CBK   CBJ  CBI  CBH   179.96  30.0  3
 6UL  Var_14  CBL   CBK  CBJ  CBI  -179.90  30.0  3
 6UL  Var_15  CBM   CBL  CBK  CBJ  -179.91  30.0  3
 6UL  Var_16  CAW   CBM  CBL  CBK  -179.90  30.0  3
 6UL  Var_17  CAV   CAW  CBM  CBL   179.90  30.0  3
 6UL  Var_18  CAU   CAV  CAW  CBM  -179.48  30.0  3
 6UL  Var_19  CAT   CAU  CAV  CAW   179.95  30.0  3
 6UL  Var_20  CAS   CAT  CAU  CAV  -179.88  30.0  3
 6UL  Var_21  CAR   CAS  CAT  CAU   179.72  30.0  3
 6UL  Var_22  OAQ   CAR  CAS  CAT   179.96  30.0  3
 6UL  Var_23  OBO   CAP  OAQ  CAR     0.27  30.0  3
 6UL  Var_24  CAN   CAO  CAP  OAQ  -178.56  30.0  3
 6UL  Var_25  CAM   CAN  CAO  CAP  -179.84  30.0  3
 6UL  Var_26  CAL   CAM  CAN  CAO  -179.91  30.0  3
 6UL  Var_27  CAK   CAL  CAM  CAN   179.94  30.0  3
 6UL  Var_28  CAJ   CAK  CAL  CAM  -179.74  30.0  3
 6UL  Var_29  CAI   CAJ  CAK  CAL  -179.98  30.0  3
 6UL  Var_30  CAH   CAI  CAJ  CAK  -179.63  30.0  3
 6UL  Var_31  CAG   CAH  CAI  CAJ   179.93  30.0  3
 6UL  Var_32  CAF   CAG  CAH  CAI  -179.67  30.0  3
 6UL  Var_33  CAE   CAF  CAG  CAH   179.95  30.0  3
 6UL  Var_34  CAD   CAE  CAF  CAG  -179.79  30.0  3
 6UL  Var_35  CAC   CAD  CAE  CAF  -179.96  30.0  3
 6UL  Var_36  CAB   CAC  CAD  CAE  -179.89  30.0  3
 6UL  Var_37  CAA   CAB  CAC  CAD   179.96  30.0  3
 6UL  Var_38  HBP1  CBP  CBN  CAX  -179.99  30.0  3
 6UL  Var_39  HAA1  CAA  CAB  CAC   -59.78  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
 6UL  plan-1  OAQ  0.020
 6UL  plan-1  CAP  0.020
 6UL  plan-1  OBO  0.020
 6UL  plan-1  CAO  0.020

