# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  2 07:20:12 2020
#   Inital geometry file: a 268 line input string
#   Ligand name: (3alpha,8alpha,17alpha)-cholest-5-en-3-yl (9Z,12Z)-octadeca-9,12-dienoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC/C=C\C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C
#
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
 CLL  CLL  '(3alpha,8alpha,17alpha)-cholest-5-en-3-yl (9Z,12Z)-octadeca-9,12-dienoate'  ligand  123  47  .  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_CLL
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
 CLL  C1    C  CH2   0  -0.436  -2.0749  -1.3714    3.0147
 CLL  C2    C  CH2   0  -0.470  -2.2104  -1.6886    1.5301
 CLL  C3    C  CH1   0   0.068  -1.7282  -0.5132    0.7030
 CLL  C4    C  CH2   0  -0.543  -0.2880  -0.1651    1.0557
 CLL  C5    C  C     0   0.210  -0.1266   0.0726    2.5352
 CLL  C6    C  C1    0  -0.330   0.4450   1.1929    2.9732
 CLL  C7    C  CH2   0  -0.450   0.7141   1.5054    4.4067
 CLL  C8    C  CH1   0  -0.243   0.5655   0.2901    5.3143
 CLL  C9    C  CH1   0  -0.178  -0.6888  -0.5070    4.9255
 CLL  C10   C  CT    0  -0.126  -0.6403  -1.0159    3.4614
 CLL  C11   C  CH2   0  -0.448  -0.9859  -1.6219    5.9364
 CLL  C12   C  CH2   0  -0.407  -1.0187  -1.1438    7.3896
 CLL  C13   C  CT    0  -0.057   0.2822  -0.4363    7.7719
 CLL  C14   C  CH1   0  -0.178   0.4641   0.7167    6.7700
 CLL  C15   C  CH2   0  -0.442   1.5945   1.5506    7.3594
 CLL  C16   C  CH2   0  -0.450   1.3794   1.4287    8.8803
 CLL  C17   C  CH1   0  -0.161   0.2742   0.3602    9.1018
 CLL  C18   C  CH3   0  -0.686   1.4625  -1.4126    7.7486
 CLL  C19   C  CH3   0  -0.680   0.2676  -2.2490    3.3250
 CLL  C20   C  CH1   0  -0.233   0.4563  -0.3908   10.4293
 CLL  C21   C  CH3   0  -0.670  -0.5649  -1.5078   10.6332
 CLL  C22   C  CH2   0  -0.406   0.4025   0.6003   11.6024
 CLL  C23   C  CH2   0  -0.428   0.8914   0.0465   12.9363
 CLL  C24   C  CH2   0  -0.393   0.8689   1.0965   14.0423
 CLL  C25   C  CH1   0  -0.231   1.4661   0.6399   15.3744
 CLL  C26   C  CH3   0  -0.651   1.5468   1.8069   16.3540
 CLL  C27   C  CH3   0  -0.658   0.6854  -0.5140   15.9972
 CLL  C29   C  CH2   0  -0.586  -1.9428  -0.5653   -2.9947
 CLL  C30   C  CH2   0  -0.418  -1.9316   0.4535   -4.1229
 CLL  C31   C  CH2   0  -0.416  -1.9731  -0.2200   -5.4892
 CLL  C32   C  CH2   0  -0.413  -1.9474   0.7736   -6.6434
 CLL  C33   C  CH2   0  -0.414  -2.0024   0.1014   -8.0096
 CLL  C34   C  CH2   0  -0.415  -1.9415   1.0908   -9.1660
 CLL  C35   C  CH2   0  -0.489  -2.0388   0.4136  -10.5337
 CLL  C36   C  C1    0  -0.208  -1.9636   1.4019  -11.6542
 CLL  C37   C  C1    0  -0.210  -1.1088   1.4171  -12.6760
 CLL  C38   C  CH2   0  -0.574  -0.0378   0.4121  -12.9927
 CLL  C39   C  C1    0  -0.208  -0.3464  -0.2853  -14.2872
 CLL  C40   C  C1    0  -0.210   0.3707  -0.2767  -15.4100
 CLL  C41   C  CH2   0  -0.488   1.6909   0.3823  -15.6582
 CLL  C42   C  CH2   0  -0.413   2.7533  -0.6278  -16.0950
 CLL  C43   C  CH2   0  -0.408   4.1076   0.0095  -16.3770
 CLL  C44   C  CH2   0  -0.419   5.1503  -0.9958  -16.8515
 CLL  C45   C  CH3   0  -0.662   6.5091  -0.3633  -17.1189
 CLL  O1    O  O     0  -0.455  -1.8879   1.2268   -1.3859
 CLL  O2    O  O2    0  -0.480  -1.8294  -0.8956   -0.6803
 CLL  H11   H  HCH2  0   0.226  -2.7358  -0.5301    3.2527
 CLL  H12   H  HCH2  0   0.241  -2.4416  -2.2216    3.5940
 CLL  H21   H  HCH2  0   0.248  -3.2568  -1.9037    1.3000
 CLL  H22   H  HCH2  0   0.231  -1.6383  -2.5845    1.2697
 CLL  H3    H  HCH1  0   0.235  -2.3739   0.3505    0.8893
 CLL  H41   H  HCH2  0   0.241   0.3493  -0.9960    0.7318
 CLL  H42   H  HCH2  0   0.256   0.0410   0.7186    0.5062
 CLL  H6    H  H     0   0.223   0.7544   1.9384    2.2455
 CLL  H71   H  HCH2  0   0.223   0.0384   2.3047    4.7405
 CLL  H72   H  HCH2  0   0.238   1.7198   1.9262    4.5001
 CLL  H8    H  HCH1  0   0.213   1.4511  -0.3450    5.1847
 CLL  H9    H  HCH1  0   0.204  -1.5258   0.2061    4.9781
 CLL  H111  H  HCH2  0   0.232  -1.9437  -2.0908    5.6988
 CLL  H112  H  HCH2  0   0.222  -0.2384  -2.4134    5.8463
 CLL  H121  H  HCH2  0   0.206  -1.8522  -0.4448    7.5258
 CLL  H122  H  HCH2  0   0.224  -1.2232  -1.9989    8.0369
 CLL  H14   H  HCH1  0   0.205  -0.4544   1.3205    6.8454
 CLL  H151  H  HCH2  0   0.228   1.5690   2.5875    7.0208
 CLL  H152  H  HCH2  0   0.215   2.5672   1.1486    7.0625
 CLL  H161  H  HCH2  0   0.230   1.0940   2.3859    9.3184
 CLL  H162  H  HCH2  0   0.218   2.3013   1.1243    9.3832
 CLL  H17   H  HCH1  0   0.201  -0.6969   0.8749    9.1486
 CLL  H181  H  HCH3  0   0.231   1.6362  -1.8371    6.7600
 CLL  H182  H  HCH3  0   0.231   2.3959  -0.9399    8.0588
 CLL  H183  H  HCH3  0   0.228   1.2865  -2.2492    8.4272
 CLL  H191  H  HCH3  0   0.238   0.4439  -2.5156    2.2835
 CLL  H192  H  HCH3  0   0.233   1.2456  -2.0727    3.7764
 CLL  H193  H  HCH3  0   0.231  -0.1699  -3.1253    3.8044
 CLL  H20   H  HCH1  0   0.202   1.4586  -0.8403   10.4263
 CLL  H211  H  HCH3  0   0.211  -1.5842  -1.1341   10.5073
 CLL  H212  H  HCH3  0   0.227  -0.4228  -2.3292    9.9330
 CLL  H213  H  HCH3  0   0.231  -0.4929  -1.9354   11.6340
 CLL  H221  H  HCH2  0   0.228   1.0087   1.4786   11.3651
 CLL  H222  H  HCH2  0   0.202  -0.6262   0.9666   11.7107
 CLL  H231  H  HCH2  0   0.215   0.2888  -0.8150   13.2356
 CLL  H232  H  HCH2  0   0.204   1.9152  -0.3256   12.8145
 CLL  H241  H  HCH2  0   0.210   1.4196   1.9796   13.6983
 CLL  H242  H  HCH2  0   0.201  -0.1631   1.4301   14.2076
 CLL  H25   H  HCH1  0   0.207   2.4883   0.2924   15.1795
 CLL  H261  H  HCH3  0   0.222   2.0168   1.5056   17.2922
 CLL  H262  H  HCH3  0   0.222   2.1266   2.6363   15.9446
 CLL  H263  H  HCH3  0   0.211   0.5496   2.1855   16.5921
 CLL  H271  H  HCH3  0   0.211  -0.3435  -0.2129   16.2109
 CLL  H272  H  HCH3  0   0.227   0.6454  -1.3879   15.3463
 CLL  H273  H  HCH3  0   0.224   1.1390  -0.8270   16.9392
 CLL  H291  H  HCH2  0   0.273  -2.8405  -1.1900   -3.0523
 CLL  H292  H  HCH2  0   0.270  -1.1011  -1.2573   -3.0973
 CLL  H301  H  HCH2  0   0.224  -1.0350   1.0760   -4.0522
 CLL  H302  H  HCH2  0   0.224  -2.7854   1.1294   -4.0240
 CLL  H311  H  HCH2  0   0.212  -2.8727  -0.8410   -5.5634
 CLL  H312  H  HCH2  0   0.212  -1.1240  -0.9058   -5.5844
 CLL  H321  H  HCH2  0   0.209  -1.0415   1.3862   -6.5746
 CLL  H322  H  HCH2  0   0.210  -2.7899   1.4669   -6.5453
 CLL  H331  H  HCH2  0   0.210  -2.9202  -0.4925   -8.0850
 CLL  H332  H  HCH2  0   0.210  -1.1739  -0.6098   -8.0996
 CLL  H341  H  HCH2  0   0.216  -1.0084   1.6608   -9.1101
 CLL  H342  H  HCH2  0   0.214  -2.7514   1.8212   -9.0651
 CLL  H351  H  HCH2  0   0.230  -2.9921  -0.1250  -10.5894
 CLL  H352  H  HCH2  0   0.230  -1.2555  -0.3417  -10.6239
 CLL  H36   H  H     0   0.230  -2.6907   2.2087  -11.6029
 CLL  H37   H  H     0   0.235  -1.1950   2.2271  -13.3949
 CLL  H381  H  HCH2  0   0.249   0.0456  -0.3329  -12.1971
 CLL  H382  H  HCH2  0   0.249   0.9293   0.9179  -13.0463
 CLL  H39   H  H     0   0.234  -1.2805  -0.8407  -14.2893
 CLL  H40   H  H     0   0.230  -0.0272  -0.8333  -16.2552
 CLL  H411  H  HCH2  0   0.229   2.0385   0.9217  -14.7746
 CLL  H412  H  HCH2  0   0.229   1.5759   1.1320  -16.4495
 CLL  H421  H  HCH2  0   0.212   2.4043  -1.1494  -16.9925
 CLL  H422  H  HCH2  0   0.216   2.8641  -1.3939  -15.3213
 CLL  H431  H  HCH2  0   0.208   4.4698   0.5090  -15.4718
 CLL  H432  H  HCH2  0   0.208   3.9915   0.7953  -17.1317
 CLL  H441  H  HCH2  0   0.210   4.7905  -1.4841  -17.7625
 CLL  H442  H  HCH2  0   0.211   5.2552  -1.7888  -16.1046
 CLL  H451  H  HCH3  0   0.225   7.2297  -1.1007  -17.4749
 CLL  H452  H  HCH3  0   0.216   6.4363   0.4200  -17.8754
 CLL  H453  H  HCH3  0   0.216   6.9200   0.0902  -16.2151
 CLL  C28   C  C     0   0.604  -1.8839   0.0435   -1.6192

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
 CLL  C1   C2    single  1.524  0.020  1.524
 CLL  C1   C10   single  1.544  0.020  1.544
 CLL  C1   H11   single  0.970  0.020  1.090
 CLL  C1   H12   single  0.970  0.020  1.090
 CLL  C2   C3    single  1.516  0.020  1.516
 CLL  C2   H21   single  0.970  0.020  1.090
 CLL  C2   H22   single  0.970  0.020  1.090
 CLL  C3   C4    single  1.523  0.020  1.523
 CLL  C3   O2    single  1.439  0.020  1.439
 CLL  C3   H3    single  0.970  0.020  1.090
 CLL  C4   C5    single  1.507  0.020  1.507
 CLL  C4   H41   single  0.970  0.020  1.090
 CLL  C4   H42   single  0.970  0.020  1.090
 CLL  C5   C6    double  1.332  0.020  1.332
 CLL  C5   C10   single  1.519  0.020  1.519
 CLL  C6   C7    single  1.492  0.020  1.492
 CLL  C6   H6    single  0.930  0.020  1.080
 CLL  C7   C8    single  1.524  0.020  1.524
 CLL  C7   H71   single  0.970  0.020  1.090
 CLL  C7   H72   single  0.970  0.020  1.090
 CLL  C8   C9    single  1.536  0.020  1.536
 CLL  C8   C14   single  1.520  0.020  1.520
 CLL  C8   H8    single  0.970  0.020  1.090
 CLL  C9   C10   single  1.551  0.020  1.551
 CLL  C9   C11   single  1.534  0.020  1.534
 CLL  C9   H9    single  0.970  0.020  1.090
 CLL  C10  C19   single  1.537  0.020  1.537
 CLL  C11  C12   single  1.530  0.020  1.530
 CLL  C11  H111  single  0.970  0.020  1.090
 CLL  C11  H112  single  0.970  0.020  1.090
 CLL  C12  C13   single  1.529  0.020  1.529
 CLL  C12  H121  single  0.970  0.020  1.090
 CLL  C12  H122  single  0.970  0.020  1.090
 CLL  C13  C14   single  1.538  0.020  1.538
 CLL  C13  C17   single  1.550  0.020  1.550
 CLL  C13  C18   single  1.532  0.020  1.532
 CLL  C14  C15   single  1.523  0.020  1.523
 CLL  C14  H14   single  0.970  0.020  1.090
 CLL  C15  C16   single  1.541  0.020  1.541
 CLL  C15  H151  single  0.970  0.020  1.090
 CLL  C15  H152  single  0.970  0.020  1.090
 CLL  C16  C17   single  1.553  0.020  1.553
 CLL  C16  H161  single  0.970  0.020  1.090
 CLL  C16  H162  single  0.970  0.020  1.090
 CLL  C17  C20   single  1.536  0.020  1.536
 CLL  C17  H17   single  0.970  0.020  1.090
 CLL  C18  H181  single  0.970  0.020  1.090
 CLL  C18  H182  single  0.970  0.020  1.090
 CLL  C18  H183  single  0.970  0.020  1.090
 CLL  C19  H191  single  0.970  0.020  1.090
 CLL  C19  H192  single  0.970  0.020  1.090
 CLL  C19  H193  single  0.970  0.020  1.090
 CLL  C20  C21   single  1.527  0.020  1.527
 CLL  C20  C22   single  1.537  0.020  1.537
 CLL  C20  H20   single  0.970  0.020  1.090
 CLL  C21  H211  single  0.970  0.020  1.090
 CLL  C21  H212  single  0.970  0.020  1.090
 CLL  C21  H213  single  0.970  0.020  1.090
 CLL  C22  C23   single  1.525  0.020  1.525
 CLL  C22  H221  single  0.970  0.020  1.090
 CLL  C22  H222  single  0.970  0.020  1.090
 CLL  C23  C24   single  1.525  0.020  1.525
 CLL  C23  H231  single  0.970  0.020  1.090
 CLL  C23  H232  single  0.970  0.020  1.090
 CLL  C24  C25   single  1.530  0.020  1.530
 CLL  C24  H241  single  0.970  0.020  1.090
 CLL  C24  H242  single  0.970  0.020  1.090
 CLL  C25  C26   single  1.526  0.020  1.526
 CLL  C25  C27   single  1.526  0.020  1.526
 CLL  C25  H25   single  0.970  0.020  1.090
 CLL  C26  H261  single  0.970  0.020  1.090
 CLL  C26  H262  single  0.970  0.020  1.090
 CLL  C26  H263  single  0.970  0.020  1.090
 CLL  C27  H271  single  0.970  0.020  1.090
 CLL  C27  H272  single  0.970  0.020  1.090
 CLL  C27  H273  single  0.970  0.020  1.090
 CLL  C28  C29   single  1.505  0.020  1.505
 CLL  C28  O1    double  1.206  0.020  1.206
 CLL  C28  O2    single  1.329  0.020  1.329
 CLL  C29  C30   single  1.520  0.020  1.520
 CLL  C29  H291  single  0.970  0.020  1.090
 CLL  C29  H292  single  0.970  0.020  1.090
 CLL  C30  C31   single  1.524  0.020  1.524
 CLL  C30  H301  single  0.970  0.020  1.090
 CLL  C30  H302  single  0.970  0.020  1.090
 CLL  C31  C32   single  1.523  0.020  1.523
 CLL  C31  H311  single  0.970  0.020  1.090
 CLL  C31  H312  single  0.970  0.020  1.090
 CLL  C32  C33   single  1.524  0.020  1.524
 CLL  C32  H321  single  0.970  0.020  1.090
 CLL  C32  H322  single  0.970  0.020  1.090
 CLL  C33  C34   single  1.523  0.020  1.523
 CLL  C33  H331  single  0.970  0.020  1.090
 CLL  C33  H332  single  0.970  0.020  1.090
 CLL  C34  C35   single  1.529  0.020  1.529
 CLL  C34  H341  single  0.970  0.020  1.090
 CLL  C34  H342  single  0.970  0.020  1.090
 CLL  C35  C36   single  1.496  0.020  1.496
 CLL  C35  H351  single  0.970  0.020  1.090
 CLL  C35  H352  single  0.970  0.020  1.090
 CLL  C36  C37   double  1.332  0.020  1.332
 CLL  C36  H36   single  0.930  0.020  1.080
 CLL  C37  C38   single  1.502  0.020  1.502
 CLL  C37  H37   single  0.930  0.020  1.080
 CLL  C38  C39   single  1.502  0.020  1.502
 CLL  C38  H381  single  0.970  0.020  1.090
 CLL  C38  H382  single  0.970  0.020  1.090
 CLL  C39  C40   double  1.332  0.020  1.332
 CLL  C39  H39   single  0.930  0.020  1.080
 CLL  C40  C41   single  1.496  0.020  1.496
 CLL  C40  H40   single  0.930  0.020  1.080
 CLL  C41  C42   single  1.530  0.020  1.530
 CLL  C41  H411  single  0.970  0.020  1.090
 CLL  C41  H412  single  0.970  0.020  1.090
 CLL  C42  C43   single  1.523  0.020  1.523
 CLL  C42  H421  single  0.970  0.020  1.090
 CLL  C42  H422  single  0.970  0.020  1.090
 CLL  C43  C44   single  1.524  0.020  1.524
 CLL  C43  H431  single  0.970  0.020  1.090
 CLL  C43  H432  single  0.970  0.020  1.090
 CLL  C44  C45   single  1.523  0.020  1.523
 CLL  C44  H441  single  0.970  0.020  1.090
 CLL  C44  H442  single  0.970  0.020  1.090
 CLL  C45  H451  single  0.970  0.020  1.090
 CLL  C45  H452  single  0.970  0.020  1.090
 CLL  C45  H453  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
 CLL  H12   C1   H11   106.26  3.000
 CLL  H12   C1   C10   109.74  3.000
 CLL  H11   C1   C10   108.70  3.000
 CLL  H12   C1   C2    108.96  3.000
 CLL  H11   C1   C2    108.52  3.000
 CLL  C10   C1   C2    114.35  3.000
 CLL  H22   C2   H21   106.82  3.000
 CLL  H22   C2   C3    109.80  3.000
 CLL  H21   C2   C3    110.02  3.000
 CLL  H22   C2   C1    110.83  3.000
 CLL  H21   C2   C1    109.34  3.000
 CLL  C3    C2   C1    109.99  3.000
 CLL  H3    C3   O2    109.39  3.000
 CLL  H3    C3   C4    109.76  3.000
 CLL  O2    C3   C4    110.48  3.000
 CLL  H3    C3   C2    109.35  3.000
 CLL  O2    C3   C2    107.22  3.000
 CLL  C4    C3   C2    110.59  3.000
 CLL  H42   C4   H41   106.84  3.000
 CLL  H42   C4   C5    109.53  3.000
 CLL  H41   C4   C5    110.32  3.000
 CLL  H42   C4   C3    110.71  3.000
 CLL  H41   C4   C3    107.95  3.000
 CLL  C5    C4   C3    111.39  3.000
 CLL  C10   C5   C6    123.19  3.000
 CLL  C10   C5   C4    116.71  3.000
 CLL  C6    C5   C4    120.10  3.000
 CLL  H6    C6   C7    116.64  3.000
 CLL  H6    C6   C5    118.63  3.000
 CLL  C7    C6   C5    124.73  3.000
 CLL  H72   C7   H71   105.05  3.000
 CLL  H72   C7   C8    110.21  3.000
 CLL  H71   C7   C8    109.84  3.000
 CLL  H72   C7   C6    109.17  3.000
 CLL  H71   C7   C6    109.47  3.000
 CLL  C8    C7   C6    112.81  3.000
 CLL  H8    C8   C14   109.22  3.000
 CLL  H8    C8   C9    109.19  3.000
 CLL  C14   C8   C9    109.48  3.000
 CLL  H8    C8   C7    108.21  3.000
 CLL  C14   C8   C7    110.67  3.000
 CLL  C9    C8   C7    110.04  3.000
 CLL  H9    C9   C11   106.98  3.000
 CLL  H9    C9   C10   106.35  3.000
 CLL  C11   C9   C10   112.94  3.000
 CLL  H9    C9   C8    105.82  3.000
 CLL  C11   C9   C8    111.62  3.000
 CLL  C10   C9   C8    112.56  3.000
 CLL  C19   C10  C9    111.44  3.000
 CLL  C19   C10  C5    108.72  3.000
 CLL  C9    C10  C5    110.56  3.000
 CLL  C19   C10  C1    109.77  3.000
 CLL  C9    C10  C1    108.64  3.000
 CLL  C5    C10  C1    107.63  3.000
 CLL  H112  C11  H111  105.72  3.000
 CLL  H112  C11  C12   108.63  3.000
 CLL  H111  C11  C12   108.78  3.000
 CLL  H112  C11  C9    109.86  3.000
 CLL  H111  C11  C9    109.77  3.000
 CLL  C12   C11  C9    113.76  3.000
 CLL  H122  C12  H121  106.46  3.000
 CLL  H122  C12  C13   111.93  3.000
 CLL  H121  C12  C13   108.71  3.000
 CLL  H122  C12  C11   108.80  3.000
 CLL  H121  C12  C11   109.48  3.000
 CLL  C13   C12  C11   111.33  3.000
 CLL  C18   C13  C17   110.15  3.000
 CLL  C18   C13  C14   112.13  3.000
 CLL  C17   C13  C14   100.03  3.000
 CLL  C18   C13  C12   110.90  3.000
 CLL  C17   C13  C12   116.60  3.000
 CLL  C14   C13  C12   106.53  3.000
 CLL  H14   C14  C15   106.99  3.000
 CLL  H14   C14  C13   105.52  3.000
 CLL  C15   C14  C13   104.24  3.000
 CLL  H14   C14  C8    105.95  3.000
 CLL  C15   C14  C8    118.33  3.000
 CLL  C13   C14  C8    114.91  3.000
 CLL  H152  C15  H151  106.61  3.000
 CLL  H152  C15  C16   111.29  3.000
 CLL  H151  C15  C16   112.22  3.000
 CLL  H152  C15  C14   110.72  3.000
 CLL  H151  C15  C14   112.50  3.000
 CLL  C16   C15  C14   103.59  3.000
 CLL  H162  C16  H161  106.28  3.000
 CLL  H162  C16  C17   110.05  3.000
 CLL  H161  C16  C17   111.12  3.000
 CLL  H162  C16  C15   110.99  3.000
 CLL  H161  C16  C15   111.32  3.000
 CLL  C17   C16  C15   107.13  3.000
 CLL  H17   C17  C20   107.26  3.000
 CLL  H17   C17  C16   108.20  3.000
 CLL  C20   C17  C16   112.04  3.000
 CLL  H17   C17  C13   106.35  3.000
 CLL  C20   C17  C13   119.31  3.000
 CLL  C16   C17  C13   103.15  3.000
 CLL  H183  C18  H182  107.04  3.000
 CLL  H183  C18  H181  106.93  3.000
 CLL  H182  C18  H181  106.87  3.000
 CLL  H183  C18  C13   110.78  3.000
 CLL  H182  C18  C13   112.25  3.000
 CLL  H181  C18  C13   112.64  3.000
 CLL  H193  C19  H192  107.91  3.000
 CLL  H193  C19  H191  106.77  3.000
 CLL  H192  C19  H191  106.85  3.000
 CLL  H193  C19  C10   111.63  3.000
 CLL  H192  C19  C10   111.28  3.000
 CLL  H191  C19  C10   112.13  3.000
 CLL  H20   C20  C22   107.34  3.000
 CLL  H20   C20  C21   108.13  3.000
 CLL  C22   C20  C21   110.27  3.000
 CLL  H20   C20  C17   107.81  3.000
 CLL  C22   C20  C17   109.89  3.000
 CLL  C21   C20  C17   113.18  3.000
 CLL  H213  C21  H212  106.60  3.000
 CLL  H213  C21  H211  107.54  3.000
 CLL  H212  C21  H211  107.79  3.000
 CLL  H213  C21  C20   111.41  3.000
 CLL  H212  C21  C20   112.25  3.000
 CLL  H211  C21  C20   110.99  3.000
 CLL  H222  C22  H221  105.85  3.000
 CLL  H222  C22  C23   109.60  3.000
 CLL  H221  C22  C23   107.69  3.000
 CLL  H222  C22  C20   108.87  3.000
 CLL  H221  C22  C20   109.45  3.000
 CLL  C23   C22  C20   114.98  3.000
 CLL  H232  C23  H231  106.13  3.000
 CLL  H232  C23  C24   109.15  3.000
 CLL  H231  C23  C24   109.63  3.000
 CLL  H232  C23  C22   108.99  3.000
 CLL  H231  C23  C22   110.43  3.000
 CLL  C24   C23  C22   112.31  3.000
 CLL  H242  C24  H241  105.96  3.000
 CLL  H242  C24  C25   109.07  3.000
 CLL  H241  C24  C25   108.52  3.000
 CLL  H242  C24  C23   109.41  3.000
 CLL  H241  C24  C23   108.65  3.000
 CLL  C25   C24  C23   114.85  3.000
 CLL  H25   C25  C27   108.04  3.000
 CLL  H25   C25  C26   107.88  3.000
 CLL  C27   C25  C26   110.08  3.000
 CLL  H25   C25  C24   107.67  3.000
 CLL  C27   C25  C24   112.43  3.000
 CLL  C26   C25  C24   110.58  3.000
 CLL  H263  C26  H262  107.65  3.000
 CLL  H263  C26  H261  107.53  3.000
 CLL  H262  C26  H261  107.65  3.000
 CLL  H263  C26  C25   110.89  3.000
 CLL  H262  C26  C25   111.62  3.000
 CLL  H261  C26  C25   111.31  3.000
 CLL  H273  C27  H272  107.49  3.000
 CLL  H273  C27  H271  107.55  3.000
 CLL  H272  C27  H271  107.63  3.000
 CLL  H273  C27  C25   110.89  3.000
 CLL  H272  C27  C25   112.40  3.000
 CLL  H271  C27  C25   110.67  3.000
 CLL  H292  C29  H291  105.36  3.000
 CLL  H292  C29  C30   110.40  3.000
 CLL  H291  C29  C30   110.45  3.000
 CLL  H292  C29  C28   108.13  3.000
 CLL  H291  C29  C28   108.11  3.000
 CLL  C30   C29  C28   114.00  3.000
 CLL  H302  C30  H301  106.41  3.000
 CLL  H302  C30  C31   109.45  3.000
 CLL  H301  C30  C31   109.37  3.000
 CLL  H302  C30  C29   109.96  3.000
 CLL  H301  C30  C29   109.85  3.000
 CLL  C31   C30  C29   111.66  3.000
 CLL  H312  C31  H311  106.00  3.000
 CLL  H312  C31  C32   109.23  3.000
 CLL  H311  C31  C32   109.40  3.000
 CLL  H312  C31  C30   109.48  3.000
 CLL  H311  C31  C30   109.49  3.000
 CLL  C32   C31  C30   113.00  3.000
 CLL  H322  C32  H321  106.04  3.000
 CLL  H322  C32  C33   109.38  3.000
 CLL  H321  C32  C33   109.44  3.000
 CLL  H322  C32  C31   109.38  3.000
 CLL  H321  C32  C31   109.33  3.000
 CLL  C33   C32  C31   113.03  3.000
 CLL  H332  C33  H331  106.01  3.000
 CLL  H332  C33  C34   109.21  3.000
 CLL  H331  C33  C34   109.47  3.000
 CLL  H332  C33  C32   109.43  3.000
 CLL  H331  C33  C32   109.33  3.000
 CLL  C34   C33  C32   113.13  3.000
 CLL  H342  C34  H341  106.16  3.000
 CLL  H342  C34  C35   109.30  3.000
 CLL  H341  C34  C35   109.30  3.000
 CLL  H342  C34  C33   109.49  3.000
 CLL  H341  C34  C33   109.48  3.000
 CLL  C35   C34  C33   112.88  3.000
 CLL  H352  C35  H351  106.25  3.000
 CLL  H352  C35  C36   111.04  3.000
 CLL  H351  C35  C36   109.28  3.000
 CLL  H352  C35  C34   109.54  3.000
 CLL  H351  C35  C34   108.56  3.000
 CLL  C36   C35  C34   111.97  3.000
 CLL  H36   C36  C37   117.18  3.000
 CLL  H36   C36  C35   114.91  3.000
 CLL  C37   C36  C35   127.90  3.000
 CLL  H37   C37  C38   114.57  3.000
 CLL  H37   C37  C36   117.72  3.000
 CLL  C38   C37  C36   127.69  3.000
 CLL  H382  C38  H381  106.48  3.000
 CLL  H382  C38  C39   110.76  3.000
 CLL  H381  C38  C39   109.05  3.000
 CLL  H382  C38  C37   109.36  3.000
 CLL  H381  C38  C37   110.91  3.000
 CLL  C39   C38  C37   110.23  3.000
 CLL  H39   C39  C40   117.66  3.000
 CLL  H39   C39  C38   114.55  3.000
 CLL  C40   C39  C38   127.78  3.000
 CLL  H40   C40  C41   114.79  3.000
 CLL  H40   C40  C39   117.05  3.000
 CLL  C41   C40  C39   128.14  3.000
 CLL  H412  C41  H411  106.24  3.000
 CLL  H412  C41  C42   108.56  3.000
 CLL  H411  C41  C42   109.64  3.000
 CLL  H412  C41  C40   109.17  3.000
 CLL  H411  C41  C40   111.36  3.000
 CLL  C42   C41  C40   111.68  3.000
 CLL  H422  C42  H421  106.15  3.000
 CLL  H422  C42  C43   109.50  3.000
 CLL  H421  C42  C43   109.33  3.000
 CLL  H422  C42  C41   109.31  3.000
 CLL  H421  C42  C41   109.10  3.000
 CLL  C43   C42  C41   113.22  3.000
 CLL  H432  C43  H431  106.09  3.000
 CLL  H432  C43  C44   109.34  3.000
 CLL  H431  C43  C44   109.38  3.000
 CLL  H432  C43  C42   109.47  3.000
 CLL  H431  C43  C42   109.38  3.000
 CLL  C44   C43  C42   112.95  3.000
 CLL  H442  C44  H441  106.04  3.000
 CLL  H442  C44  C45   109.59  3.000
 CLL  H441  C44  C45   109.42  3.000
 CLL  H442  C44  C43   109.34  3.000
 CLL  H441  C44  C43   109.18  3.000
 CLL  C45   C44  C43   113.03  3.000
 CLL  H453  C45  H452  107.52  3.000
 CLL  H453  C45  H451  107.61  3.000
 CLL  H452  C45  H451  107.64  3.000
 CLL  H453  C45  C44   111.29  3.000
 CLL  H452  C45  C44   111.12  3.000
 CLL  H451  C45  C44   111.47  3.000
 CLL  C28   O2   C3    119.62  3.000
 CLL  O2    C28  O1    123.83  3.000
 CLL  O2    C28  C29   111.18  3.000
 CLL  O1    C28  C29   124.99  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
 CLL  Var_01  C10   C1   C2   C3    -57.73  30.0  1
 CLL  Var_02  C6    C5   C4   C3   -127.59  30.0  1
 CLL  Var_03  C7    C6   C5   C4   -177.01  30.0  1
 CLL  Var_04  C8    C7   C6   C5     13.17  30.0  1
 CLL  Var_05  C13   C12  C11  C9    -55.51  30.0  1
 CLL  Var_06  C17   C16  C15  C14     8.50  30.0  1
 CLL  Var_07  C29   C28  O2   C3    178.19  30.0  2
 CLL  Var_08  C38   C37  C36  C35     2.74   0.0  2
 CLL  Var_09  C41   C40  C39  C38     2.62   0.0  2
 CLL  Var_10  C24   C23  C22  C20   177.50  30.0  3
 CLL  Var_11  C25   C24  C23  C22  -174.73  30.0  3
 CLL  Var_12  C26   C25  C24  C23   173.26  30.0  3
 CLL  Var_13  C31   C30  C29  C28   179.20  30.0  3
 CLL  Var_14  C32   C31  C30  C29  -179.36  30.0  3
 CLL  Var_15  C33   C32  C31  C30  -179.44  30.0  3
 CLL  Var_16  C34   C33  C32  C31  -178.55  30.0  3
 CLL  Var_17  C35   C34  C33  C32  -178.30  30.0  3
 CLL  Var_18  C36   C35  C34  C33  -179.45  30.0  3
 CLL  Var_19  C37   C36  C35  C34   124.09  30.0  3
 CLL  Var_20  C39   C38  C37  C36   114.87  30.0  3
 CLL  Var_21  C40   C39  C38  C37   117.74  30.0  3
 CLL  Var_22  C42   C41  C40  C39   121.52  30.0  3
 CLL  Var_23  C43   C42  C41  C40   179.16  30.0  3
 CLL  Var_24  C44   C43  C42  C41  -178.29  30.0  3
 CLL  Var_25  C45   C44  C43  C42  -179.35  30.0  3
 CLL  Var_26  H261  C26  C25  C24  -177.20  30.0  3
 CLL  Var_27  H271  C27  C25  C24   -61.39  30.0  3
 CLL  Var_28  H451  C45  C44  C43  -178.91  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 CLL  chir_01  C3   C2   C4   O2   negativ
 CLL  chir_02  C8   C7   C9   C14  positiv
 CLL  chir_03  C9   C11  C10  C8   positiv
 CLL  chir_04  C10  C9   C5   C1   positiv
 CLL  chir_05  C13  C17  C14  C12  positiv
 CLL  chir_06  C14  C15  C13  C8   positiv
 CLL  chir_07  C17  C20  C16  C13  negativ
 CLL  chir_08  C20  C22  C21  C17  negativ

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
 CLL  plan-1  C29  0.020
 CLL  plan-1  O1   0.020
 CLL  plan-1  O2   0.020
 CLL  plan-1  C28  0.020
 CLL  plan-2  C35  0.020
 CLL  plan-2  C36  0.020
 CLL  plan-2  C37  0.020
 CLL  plan-2  C38  0.020
 CLL  plan-2  H36  0.020
 CLL  plan-2  H37  0.020
 CLL  plan-3  C38  0.020
 CLL  plan-3  C39  0.020
 CLL  plan-3  C40  0.020
 CLL  plan-3  C41  0.020
 CLL  plan-3  H39  0.020
 CLL  plan-3  H40  0.020

