# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 12:32:03 2020
#   Inital geometry file: a 266 line input string
#   Ligand name: tetracosyl octadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
#
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
 CUY  CUY  'tetracosyl octadecanoate '  ligand  128  44  .  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_CUY
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
 CUY  CBD  C  CH2   0  -0.412   16.4870   0.5960  -0.1262
 CUY  CBE  C  CH2   0  -0.411   15.2227  -0.2395   0.0294
 CUY  CBF  C  CH2   0  -0.412   13.9401   0.5738  -0.0911
 CUY  CBG  C  CH2   0  -0.411   12.6803  -0.2718   0.0460
 CUY  CBH  C  CH2   0  -0.412   11.3922   0.5365  -0.0479
 CUY  CBI  C  CH2   0  -0.412   10.1397  -0.3241   0.0604
 CUY  CBJ  C  CH2   0  -0.412    8.8433   0.4745   0.0043
 CUY  CBK  C  CH2   0  -0.412    7.6012  -0.4050   0.0787
 CUY  CBL  C  CH2   0  -0.413    6.2940   0.3775   0.0565
 CUY  CBM  C  CH2   0  -0.412    5.0656  -0.5231   0.1019
 CUY  CAW  C  CH2   0  -0.413    3.7459   0.2382   0.1015
 CUY  CAV  C  CH2   0  -0.412    2.5334  -0.6844   0.1293
 CUY  CAU  C  CH2   0  -0.413    1.2015   0.0548   0.1473
 CUY  CAT  C  CH2   0  -0.427    0.0080  -0.8921   0.1669
 CUY  CAS  C  CH2   0  -0.465   -1.3337  -0.1681   0.1871
 CUY  CAR  C  CH2   0  -0.161   -2.4768  -1.1598   0.2036
 CUY  OAQ  O  O2    0  -0.465   -3.7110  -0.4301   0.2153
 CUY  CAP  C  C     0   0.604   -4.8439  -1.1231   0.2343
 CUY  OBO  O  O     0  -0.456   -4.8815  -2.3289   0.2474
 CUY  CAO  C  CH2   0  -0.584   -6.0470  -0.2184   0.2380
 CUY  CAN  C  CH2   0  -0.417   -7.3704  -0.9652   0.2039
 CUY  CAM  C  CH2   0  -0.416   -8.5644  -0.0186   0.2078
 CUY  CAL  C  CH2   0  -0.413   -9.8959  -0.7573   0.1625
 CUY  CAK  C  CH2   0  -0.412  -11.1042   0.1710   0.1594
 CUY  CAJ  C  CH2   0  -0.412  -12.4298  -0.5778   0.1013
 CUY  CAI  C  CH2   0  -0.412  -13.6455   0.3409   0.0939
 CUY  CAH  C  CH2   0  -0.412  -14.9662  -0.4157   0.0259
 CUY  CAG  C  CH2   0  -0.412  -16.1867   0.4967   0.0139
 CUY  CAF  C  CH2   0  -0.412  -17.5042  -0.2652  -0.0560
 CUY  CAE  C  CH2   0  -0.412  -18.7274   0.6435  -0.0705
 CUY  CAD  C  CH2   0  -0.412  -20.0434  -0.1213  -0.1397
 CUY  CAC  C  CH2   0  -0.412  -21.2675   0.7862  -0.1560
 CUY  CAB  C  CH2   0  -0.412  -22.5836   0.0213  -0.2218
 CUY  CAA  C  CH2   0  -0.406  -23.8068   0.9298  -0.2392
 CUY  C40  C  CH2   0  -0.419  -25.1253   0.1679  -0.2992
 CUY  C41  C  CH3   0  -0.663  -26.3374   1.0895  -0.3153
 CUY  H1   H  HCH2  0   0.206   16.4759   1.0934  -1.1027
 CUY  H2   H  HCH2  0   0.206   16.4869   1.3979   0.6208
 CUY  H4   H  HCH2  0   0.206   15.2197  -1.0351  -0.7243
 CUY  H5   H  HCH2  0   0.206   15.2393  -0.7455   1.0014
 CUY  H6   H  HCH2  0   0.206   13.9360   1.3598   0.6725
 CUY  H7   H  HCH2  0   0.206   13.9268   1.0913  -1.0571
 CUY  H8   H  HCH2  0   0.206   12.6792  -1.0466  -0.7291
 CUY  H9   H  HCH2  0   0.206   12.7027  -0.8041   1.0039
 CUY  H10  H  HCH2  0   0.206   11.3823   1.2964   0.7416
 CUY  H11  H  HCH2  0   0.206   11.3746   1.0855  -0.9963
 CUY  H12  H  HCH2  0   0.206   10.1422  -1.0672  -0.7451
 CUY  H13  H  HCH2  0   0.206   10.1708  -0.8944   0.9960
 CUY  H14  H  HCH2  0   0.206    8.8272   1.1991   0.8261
 CUY  H15  H  HCH2  0   0.206    8.8167   1.0638  -0.9194
 CUY  H16  H  HCH2  0   0.206    7.6123  -1.1148  -0.7562
 CUY  H17  H  HCH2  0   0.206    7.6417  -1.0121   0.9904
 CUY  H18  H  HCH2  0   0.206    6.2701   1.0702   0.9051
 CUY  H19  H  HCH2  0   0.206    6.2557   1.0004  -0.8444
 CUY  H20  H  HCH2  0   0.206    5.0892  -1.2070  -0.7541
 CUY  H21  H  HCH2  0   0.206    5.1154  -1.1570   0.9947
 CUY  H22  H  HCH2  0   0.207    3.7123   0.9102   0.9664
 CUY  H23  H  HCH2  0   0.207    3.6945   0.8814  -0.7843
 CUY  H24  H  HCH2  0   0.208    2.5668  -1.3489  -0.7415
 CUY  H25  H  HCH2  0   0.208    2.5963  -1.3362   1.0081
 CUY  H26  H  HCH2  0   0.211    1.1595   0.7122   1.0226
 CUY  H27  H  HCH2  0   0.211    1.1336   0.7093  -0.7286
 CUY  H28  H  HCH2  0   0.217    0.0558  -1.5489  -0.7085
 CUY  H29  H  HCH2  0   0.217    0.0827  -1.5470   1.0419
 CUY  H30  H  HCH2  0   0.230   -1.3908   0.4783   1.0680
 CUY  H31  H  HCH2  0   0.230   -1.4161   0.4792  -0.6911
 CUY  H32  H  HCH2  0   0.229   -2.4370  -1.8050  -0.6779
 CUY  H33  H  HCH2  0   0.229   -2.4160  -1.7995   1.0878
 CUY  H34  H  HCH2  0   0.273   -5.9893   0.4213   1.1252
 CUY  H35  H  HCH2  0   0.271   -5.9666   0.4615  -0.6162
 CUY  H36  H  HCH2  0   0.224   -7.4151  -1.5977  -0.6869
 CUY  H37  H  HCH2  0   0.224   -7.4398  -1.6376   1.0630
 CUY  H38  H  HCH2  0   0.212   -8.5278   0.6149   1.1010
 CUY  H39  H  HCH2  0   0.212   -8.4953   0.6606  -0.6491
 CUY  H40  H  HCH2  0   0.208   -9.9266  -1.3931  -0.7295
 CUY  H41  H  HCH2  0   0.209   -9.9636  -1.4364   1.0198
 CUY  H42  H  HCH2  0   0.207  -11.0807   0.8020   1.0551
 CUY  H43  H  HCH2  0   0.207  -11.0342   0.8543  -0.6943
 CUY  H44  H  HCH2  0   0.206  -12.4494  -1.2106  -0.7933
 CUY  H45  H  HCH2  0   0.207  -12.4985  -1.2610   0.9554
 CUY  H46  H  HCH2  0   0.206  -13.6316   0.9694   0.9916
 CUY  H47  H  HCH2  0   0.206  -13.5754   1.0278  -0.7571
 CUY  H48  H  HCH2  0   0.206  -14.9770  -1.0462  -0.8706
 CUY  H49  H  HCH2  0   0.206  -16.1778   1.1266   0.9108
 CUY  H50  H  HCH2  0   0.206  -17.5115  -0.8962  -0.9521
 CUY  H51  H  HCH2  0   0.206  -17.5730  -0.9508   0.7962
 CUY  H52  H  HCH2  0   0.206  -18.7208   1.2750   0.8252
 CUY  H53  H  HCH2  0   0.206  -18.6595   1.3282  -0.9234
 CUY  H54  H  HCH2  0   0.206  -20.0493  -0.7540  -1.0346
 CUY  H55  H  HCH2  0   0.206  -20.1114  -0.8050   0.7141
 CUY  H56  H  HCH2  0   0.206  -21.2605   1.4202   0.7380
 CUY  H57  H  HCH2  0   0.206  -21.2005   1.4689  -1.0107
 CUY  H58  H  HCH2  0   0.206  -22.5907  -0.6140  -1.1149
 CUY  H59  H  HCH2  0   0.206  -22.6508  -0.6600   0.6339
 CUY  H60  H  HCH2  0   0.205  -23.7979   1.5675   0.6523
 CUY  H61  H  HCH2  0   0.206  -23.7416   1.6093  -1.0966
 CUY  H62  H  HCH2  0   0.210  -25.1355  -0.4688  -1.1896
 CUY  H63  H  HCH2  0   0.210  -25.1906  -0.5099   0.5578
 CUY  H64  H  HCH3  0   0.215  -26.3645   1.7173   0.5775
 CUY  H65  H  HCH3  0   0.216  -26.3154   1.7517  -1.1828
 CUY  H66  H  HCH3  0   0.225  -27.2716   0.5278  -0.3520
 CUY  C1   C  CH2   0  -0.411   17.7662  -0.2200   0.0104
 CUY  C2   C  CH2   0  -0.412   19.0333   0.6101  -0.1514
 CUY  C3   C  CH2   0  -0.411   20.3104  -0.2084  -0.0104
 CUY  C4   C  CH2   0  -0.411   21.5789   0.6194  -0.1723
 CUY  C5   C  CH2   0  -0.411   22.8552  -0.2009  -0.0339
 CUY  C6   C  CH2   0  -0.406   24.1239   0.6268  -0.1934
 CUY  C7   C  CH2   0  -0.418   25.4015  -0.1934  -0.0633
 CUY  C8   C  CH3   0  -0.662   26.6615   0.6434  -0.2357
 CUY  H3   H  HCH2  0   0.206  -15.0361  -1.1015   0.8778
 CUY  H67  H  HCH2  0   0.206  -16.1176   1.1827  -0.8378
 CUY  H68  H  HCH2  0   0.206   17.7779  -0.7130   0.9892
 CUY  H69  H  HCH2  0   0.206   17.7635  -1.0255  -0.7326
 CUY  H70  H  HCH2  0   0.206   19.0233   1.1013  -1.1310
 CUY  H71  H  HCH2  0   0.206   19.0357   1.4167   0.5905
 CUY  H72  H  HCH2  0   0.206   20.3199  -0.6987   0.9698
 CUY  H73  H  HCH2  0   0.206   20.3072  -1.0159  -0.7513
 CUY  H74  H  HCH2  0   0.206   21.5689   1.1119  -1.1513
 CUY  H75  H  HCH2  0   0.206   21.5832   1.4252   0.5705
 CUY  H76  H  HCH2  0   0.206   22.8644  -0.6949   0.9443
 CUY  H77  H  HCH2  0   0.206   22.8512  -1.0056  -0.7780
 CUY  H78  H  HCH2  0   0.205   24.1127   1.1254  -1.1695
 CUY  H79  H  HCH2  0   0.205   24.1312   1.4284   0.5539
 CUY  H80  H  HCH2  0   0.210   25.4175  -0.6852   0.9146
 CUY  H81  H  HCH2  0   0.209   25.3921  -0.9978  -0.8055
 CUY  H82  H  HCH3  0   0.215   26.6810   1.1278  -1.2140
 CUY  H83  H  HCH3  0   0.215   26.7208   1.4293   0.5197
 CUY  H84  H  HCH3  0   0.225   27.5634   0.0357  -0.1513

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
 CUY  CAI  CAJ  single  1.524  0.020  1.524
 CUY  CAI  CAH  single  1.524  0.020  1.524
 CUY  CAJ  CAK  single  1.524  0.020  1.524
 CUY  CAH  CAG  single  1.524  0.020  1.524
 CUY  CAK  CAL  single  1.524  0.020  1.524
 CUY  CAG  CAF  single  1.524  0.020  1.524
 CUY  CAL  CAM  single  1.523  0.020  1.523
 CUY  CAF  CAE  single  1.524  0.020  1.524
 CUY  CAM  CAN  single  1.524  0.020  1.524
 CUY  CAE  CAD  single  1.524  0.020  1.524
 CUY  CAD  CAC  single  1.524  0.020  1.524
 CUY  CAN  CAO  single  1.520  0.020  1.520
 CUY  CAC  CAB  single  1.524  0.020  1.524
 CUY  CAB  CAA  single  1.524  0.020  1.524
 CUY  CAO  CAP  single  1.505  0.020  1.505
 CUY  CAA  C40  single  1.524  0.020  1.524
 CUY  OBO  CAP  double  1.206  0.020  1.206
 CUY  CAP  OAQ  single  1.328  0.020  1.328
 CUY  C40  C41  single  1.523  0.020  1.523
 CUY  OAQ  CAR  single  1.434  0.020  1.434
 CUY  CAR  CAS  single  1.513  0.020  1.513
 CUY  CAS  CAT  single  1.525  0.020  1.525
 CUY  CAT  CAU  single  1.524  0.020  1.524
 CUY  CAU  CAV  single  1.523  0.020  1.523
 CUY  CAV  CAW  single  1.524  0.020  1.524
 CUY  CAW  CBM  single  1.524  0.020  1.524
 CUY  CBM  CBL  single  1.524  0.020  1.524
 CUY  CBL  CBK  single  1.524  0.020  1.524
 CUY  CBK  CBJ  single  1.524  0.020  1.524
 CUY  CBJ  CBI  single  1.524  0.020  1.524
 CUY  CBI  CBH  single  1.524  0.020  1.524
 CUY  CBH  CBG  single  1.524  0.020  1.524
 CUY  CBG  CBF  single  1.523  0.020  1.523
 CUY  CBF  CBE  single  1.524  0.020  1.524
 CUY  CBE  CBD  single  1.523  0.020  1.523
 CUY  CBD  H1   single  0.970  0.020  1.090
 CUY  CBD  H2   single  0.970  0.020  1.090
 CUY  CBE  H4   single  0.970  0.020  1.090
 CUY  CBE  H5   single  0.970  0.020  1.090
 CUY  CBF  H6   single  0.970  0.020  1.090
 CUY  CBF  H7   single  0.970  0.020  1.090
 CUY  CBG  H8   single  0.970  0.020  1.090
 CUY  CBG  H9   single  0.970  0.020  1.090
 CUY  CBH  H10  single  0.970  0.020  1.090
 CUY  CBH  H11  single  0.970  0.020  1.090
 CUY  CBI  H12  single  0.970  0.020  1.090
 CUY  CBI  H13  single  0.970  0.020  1.090
 CUY  CBJ  H14  single  0.970  0.020  1.090
 CUY  CBJ  H15  single  0.970  0.020  1.090
 CUY  CBK  H16  single  0.970  0.020  1.090
 CUY  CBK  H17  single  0.970  0.020  1.090
 CUY  CBL  H18  single  0.970  0.020  1.090
 CUY  CBL  H19  single  0.970  0.020  1.090
 CUY  CBM  H20  single  0.970  0.020  1.090
 CUY  CBM  H21  single  0.970  0.020  1.090
 CUY  CAW  H22  single  0.970  0.020  1.090
 CUY  CAW  H23  single  0.970  0.020  1.090
 CUY  CAV  H24  single  0.970  0.020  1.090
 CUY  CAV  H25  single  0.970  0.020  1.090
 CUY  CAU  H26  single  0.970  0.020  1.090
 CUY  CAU  H27  single  0.970  0.020  1.090
 CUY  CAT  H28  single  0.970  0.020  1.090
 CUY  CAT  H29  single  0.970  0.020  1.090
 CUY  CAS  H30  single  0.970  0.020  1.090
 CUY  CAS  H31  single  0.970  0.020  1.090
 CUY  CAR  H32  single  0.970  0.020  1.090
 CUY  CAR  H33  single  0.970  0.020  1.090
 CUY  CAO  H34  single  0.970  0.020  1.090
 CUY  CAO  H35  single  0.970  0.020  1.090
 CUY  CAN  H36  single  0.970  0.020  1.090
 CUY  CAN  H37  single  0.970  0.020  1.090
 CUY  CAM  H38  single  0.970  0.020  1.090
 CUY  CAM  H39  single  0.970  0.020  1.090
 CUY  CAL  H40  single  0.970  0.020  1.090
 CUY  CAL  H41  single  0.970  0.020  1.090
 CUY  CAK  H42  single  0.970  0.020  1.090
 CUY  CAK  H43  single  0.970  0.020  1.090
 CUY  CAJ  H44  single  0.970  0.020  1.090
 CUY  CAJ  H45  single  0.970  0.020  1.090
 CUY  CAI  H46  single  0.970  0.020  1.090
 CUY  CAI  H47  single  0.970  0.020  1.090
 CUY  CAH  H48  single  0.970  0.020  1.090
 CUY  CAG  H49  single  0.970  0.020  1.090
 CUY  CAF  H50  single  0.970  0.020  1.090
 CUY  CAF  H51  single  0.970  0.020  1.090
 CUY  CAE  H52  single  0.970  0.020  1.090
 CUY  CAE  H53  single  0.970  0.020  1.090
 CUY  CAD  H54  single  0.970  0.020  1.090
 CUY  CAD  H55  single  0.970  0.020  1.090
 CUY  CAC  H56  single  0.970  0.020  1.090
 CUY  CAC  H57  single  0.970  0.020  1.090
 CUY  CAB  H58  single  0.970  0.020  1.090
 CUY  CAB  H59  single  0.970  0.020  1.090
 CUY  CAA  H60  single  0.970  0.020  1.090
 CUY  CAA  H61  single  0.970  0.020  1.090
 CUY  C40  H62  single  0.970  0.020  1.090
 CUY  C40  H63  single  0.970  0.020  1.090
 CUY  C41  H64  single  0.970  0.020  1.090
 CUY  C41  H65  single  0.970  0.020  1.090
 CUY  C41  H66  single  0.970  0.020  1.090
 CUY  CBD  C1   single  1.523  0.020  1.523
 CUY  C1   C2   single  1.523  0.020  1.523
 CUY  C2   C3   single  1.523  0.020  1.523
 CUY  C3   C4   single  1.523  0.020  1.523
 CUY  C4   C5   single  1.523  0.020  1.523
 CUY  C5   C6   single  1.523  0.020  1.523
 CUY  C6   C7   single  1.524  0.020  1.524
 CUY  C7   C8   single  1.522  0.020  1.522
 CUY  CAH  H3   single  0.970  0.020  1.090
 CUY  CAG  H67  single  0.970  0.020  1.090
 CUY  C1   H68  single  0.970  0.020  1.090
 CUY  C1   H69  single  0.970  0.020  1.090
 CUY  C2   H70  single  0.970  0.020  1.090
 CUY  C2   H71  single  0.970  0.020  1.090
 CUY  C3   H72  single  0.970  0.020  1.090
 CUY  C3   H73  single  0.970  0.020  1.090
 CUY  C4   H74  single  0.970  0.020  1.090
 CUY  C4   H75  single  0.970  0.020  1.090
 CUY  C5   H76  single  0.970  0.020  1.090
 CUY  C5   H77  single  0.970  0.020  1.090
 CUY  C6   H78  single  0.970  0.020  1.090
 CUY  C6   H79  single  0.970  0.020  1.090
 CUY  C7   H80  single  0.970  0.020  1.090
 CUY  C7   H81  single  0.970  0.020  1.090
 CUY  C8   H82  single  0.970  0.020  1.090
 CUY  C8   H83  single  0.970  0.020  1.090
 CUY  C8   H84  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
 CUY  C1   CBD  H2   109.32  3.000
 CUY  C1   CBD  H1   109.36  3.000
 CUY  H2   CBD  H1   105.98  3.000
 CUY  C1   CBD  CBE  113.20  3.000
 CUY  H2   CBD  CBE  109.37  3.000
 CUY  H1   CBD  CBE  109.36  3.000
 CUY  H5   CBE  H4   105.95  3.000
 CUY  H5   CBE  CBF  109.23  3.000
 CUY  H4   CBE  CBF  109.32  3.000
 CUY  H5   CBE  CBD  109.34  3.000
 CUY  H4   CBE  CBD  109.28  3.000
 CUY  CBF  CBE  CBD  113.44  3.000
 CUY  H7   CBF  H6   105.99  3.000
 CUY  H7   CBF  CBG  109.35  3.000
 CUY  H6   CBF  CBG  109.41  3.000
 CUY  H7   CBF  CBE  109.39  3.000
 CUY  H6   CBF  CBE  109.32  3.000
 CUY  CBG  CBF  CBE  113.13  3.000
 CUY  H9   CBG  H8   105.94  3.000
 CUY  H9   CBG  CBH  109.19  3.000
 CUY  H8   CBG  CBH  109.30  3.000
 CUY  H9   CBG  CBF  109.35  3.000
 CUY  H8   CBG  CBF  109.25  3.000
 CUY  CBH  CBG  CBF  113.52  3.000
 CUY  H11  CBH  H10  106.01  3.000
 CUY  H11  CBH  CBI  109.34  3.000
 CUY  H10  CBH  CBI  109.46  3.000
 CUY  H11  CBH  CBG  109.43  3.000
 CUY  H10  CBH  CBG  109.34  3.000
 CUY  CBI  CBH  CBG  113.02  3.000
 CUY  H13  CBI  H12  105.94  3.000
 CUY  H13  CBI  CBJ  109.16  3.000
 CUY  H12  CBI  CBJ  109.29  3.000
 CUY  H13  CBI  CBH  109.34  3.000
 CUY  H12  CBI  CBH  109.20  3.000
 CUY  CBJ  CBI  CBH  113.63  3.000
 CUY  H15  CBJ  H14  106.04  3.000
 CUY  H15  CBJ  CBK  109.38  3.000
 CUY  H14  CBJ  CBK  109.46  3.000
 CUY  H15  CBJ  CBI  109.48  3.000
 CUY  H14  CBJ  CBI  109.36  3.000
 CUY  CBK  CBJ  CBI  112.90  3.000
 CUY  H17  CBK  H16  105.94  3.000
 CUY  H17  CBK  CBL  109.16  3.000
 CUY  H16  CBK  CBL  109.28  3.000
 CUY  H17  CBK  CBJ  109.28  3.000
 CUY  H16  CBK  CBJ  109.17  3.000
 CUY  CBL  CBK  CBJ  113.71  3.000
 CUY  H19  CBL  H18  106.06  3.000
 CUY  H19  CBL  CBM  109.40  3.000
 CUY  H18  CBL  CBM  109.45  3.000
 CUY  H19  CBL  CBK  109.50  3.000
 CUY  H18  CBL  CBK  109.40  3.000
 CUY  CBM  CBL  CBK  112.81  3.000
 CUY  H21  CBM  H20  105.93  3.000
 CUY  H21  CBM  CAW  109.18  3.000
 CUY  H20  CBM  CAW  109.28  3.000
 CUY  H21  CBM  CBL  109.24  3.000
 CUY  H20  CBM  CBL  109.15  3.000
 CUY  CAW  CBM  CBL  113.76  3.000
 CUY  H23  CAW  H22  106.06  3.000
 CUY  H23  CAW  CAV  109.44  3.000
 CUY  H22  CAW  CAV  109.42  3.000
 CUY  H23  CAW  CBM  109.52  3.000
 CUY  H22  CAW  CBM  109.44  3.000
 CUY  CAV  CAW  CBM  112.74  3.000
 CUY  H25  CAV  H24  105.95  3.000
 CUY  H25  CAV  CAU  109.22  3.000
 CUY  H24  CAV  CAU  109.28  3.000
 CUY  H25  CAV  CAW  109.21  3.000
 CUY  H24  CAV  CAW  109.18  3.000
 CUY  CAU  CAV  CAW  113.70  3.000
 CUY  H27  CAU  H26  106.14  3.000
 CUY  H27  CAU  CAT  109.45  3.000
 CUY  H26  CAU  CAT  109.43  3.000
 CUY  H27  CAU  CAV  109.55  3.000
 CUY  H26  CAU  CAV  109.53  3.000
 CUY  CAT  CAU  CAV  112.55  3.000
 CUY  H29  CAT  H28  106.08  3.000
 CUY  H29  CAT  CAS  109.47  3.000
 CUY  H28  CAT  CAS  109.49  3.000
 CUY  H29  CAT  CAU  109.17  3.000
 CUY  H28  CAT  CAU  109.16  3.000
 CUY  CAS  CAT  CAU  113.23  3.000
 CUY  H31  CAS  H30  107.02  3.000
 CUY  H31  CAS  CAR  109.85  3.000
 CUY  H30  CAS  CAR  109.81  3.000
 CUY  H31  CAS  CAT  109.67  3.000
 CUY  H30  CAS  CAT  109.71  3.000
 CUY  CAR  CAS  CAT  110.71  3.000
 CUY  H33  CAR  H32  107.75  3.000
 CUY  H33  CAR  OAQ  109.82  3.000
 CUY  H32  CAR  OAQ  109.78  3.000
 CUY  H33  CAR  CAS  110.50  3.000
 CUY  H32  CAR  CAS  110.52  3.000
 CUY  OAQ  CAR  CAS  108.47  3.000
 CUY  CAP  OAQ  CAR  117.96  3.000
 CUY  CAO  CAP  OBO  125.15  3.000
 CUY  OBO  CAP  OAQ  123.25  3.000
 CUY  CAO  CAP  OAQ  111.60  3.000
 CUY  H35  CAO  H34  105.40  3.000
 CUY  H35  CAO  CAN  110.58  3.000
 CUY  H34  CAO  CAN  110.55  3.000
 CUY  H35  CAO  CAP  108.22  3.000
 CUY  H34  CAO  CAP  108.11  3.000
 CUY  CAN  CAO  CAP  113.61  3.000
 CUY  H37  CAN  H36  106.37  3.000
 CUY  H37  CAN  CAM  109.29  3.000
 CUY  H36  CAN  CAM  109.23  3.000
 CUY  H37  CAN  CAO  109.87  3.000
 CUY  H36  CAN  CAO  109.76  3.000
 CUY  CAM  CAN  CAO  112.15  3.000
 CUY  H39  CAM  H38  106.09  3.000
 CUY  H39  CAM  CAL  109.42  3.000
 CUY  H38  CAM  CAL  109.50  3.000
 CUY  H39  CAM  CAN  109.49  3.000
 CUY  H38  CAM  CAN  109.57  3.000
 CUY  CAL  CAM  CAN  112.56  3.000
 CUY  H41  CAL  H40  105.99  3.000
 CUY  H41  CAL  CAK  109.28  3.000
 CUY  H40  CAL  CAK  109.24  3.000
 CUY  H41  CAL  CAM  109.35  3.000
 CUY  H40  CAL  CAM  109.27  3.000
 CUY  CAK  CAL  CAM  113.44  3.000
 CUY  H43  CAK  H42  106.04  3.000
 CUY  H43  CAK  CAJ  109.41  3.000
 CUY  H42  CAK  CAJ  109.44  3.000
 CUY  H43  CAK  CAL  109.32  3.000
 CUY  H42  CAK  CAL  109.40  3.000
 CUY  CAJ  CAK  CAL  112.99  3.000
 CUY  H45  CAJ  H44  105.97  3.000
 CUY  H45  CAJ  CAI  109.25  3.000
 CUY  H44  CAJ  CAI  109.26  3.000
 CUY  H45  CAJ  CAK  109.34  3.000
 CUY  H44  CAJ  CAK  109.30  3.000
 CUY  CAI  CAJ  CAK  113.46  3.000
 CUY  H47  CAI  H46  106.02  3.000
 CUY  H47  CAI  CAH  109.40  3.000
 CUY  H46  CAI  CAH  109.41  3.000
 CUY  H47  CAI  CAJ  109.31  3.000
 CUY  H46  CAI  CAJ  109.37  3.000
 CUY  CAH  CAI  CAJ  113.10  3.000
 CUY  H3   CAH  H48  105.98  3.000
 CUY  H3   CAH  CAG  109.25  3.000
 CUY  H48  CAH  CAG  109.27  3.000
 CUY  H3   CAH  CAI  109.35  3.000
 CUY  H48  CAH  CAI  109.31  3.000
 CUY  CAG  CAH  CAI  113.41  3.000
 CUY  H67  CAG  H49  106.00  3.000
 CUY  H67  CAG  CAF  109.39  3.000
 CUY  H49  CAG  CAF  109.39  3.000
 CUY  H67  CAG  CAH  109.30  3.000
 CUY  H49  CAG  CAH  109.34  3.000
 CUY  CAF  CAG  CAH  113.18  3.000
 CUY  H51  CAF  H50  105.98  3.000
 CUY  H51  CAF  CAE  109.27  3.000
 CUY  H50  CAF  CAE  109.28  3.000
 CUY  H51  CAF  CAG  109.36  3.000
 CUY  H50  CAF  CAG  109.34  3.000
 CUY  CAE  CAF  CAG  113.35  3.000
 CUY  H53  CAE  H52  106.00  3.000
 CUY  H53  CAE  CAD  109.38  3.000
 CUY  H52  CAE  CAD  109.36  3.000
 CUY  H53  CAE  CAF  109.29  3.000
 CUY  H52  CAE  CAF  109.33  3.000
 CUY  CAD  CAE  CAF  113.23  3.000
 CUY  H55  CAD  H54  106.00  3.000
 CUY  H55  CAD  CAC  109.27  3.000
 CUY  H54  CAD  CAC  109.31  3.000
 CUY  H55  CAD  CAE  109.35  3.000
 CUY  H54  CAD  CAE  109.36  3.000
 CUY  CAC  CAD  CAE  113.29  3.000
 CUY  H57  CAC  H56  105.99  3.000
 CUY  H57  CAC  CAB  109.38  3.000
 CUY  H56  CAC  CAB  109.34  3.000
 CUY  H57  CAC  CAD  109.28  3.000
 CUY  H56  CAC  CAD  109.30  3.000
 CUY  CAB  CAC  CAD  113.29  3.000
 CUY  H59  CAB  H58  105.99  3.000
 CUY  H59  CAB  CAA  109.29  3.000
 CUY  H58  CAB  CAA  109.33  3.000
 CUY  H59  CAB  CAC  109.35  3.000
 CUY  H58  CAB  CAC  109.38  3.000
 CUY  CAA  CAB  CAC  113.24  3.000
 CUY  H61  CAA  H60  105.96  3.000
 CUY  H61  CAA  C40  109.31  3.000
 CUY  H60  CAA  C40  109.26  3.000
 CUY  H61  CAA  CAB  109.32  3.000
 CUY  H60  CAA  CAB  109.33  3.000
 CUY  C40  CAA  CAB  113.39  3.000
 CUY  H63  C40  H62  106.02  3.000
 CUY  H63  C40  C41  109.61  3.000
 CUY  H62  C40  C41  109.64  3.000
 CUY  H63  C40  CAA  109.29  3.000
 CUY  H62  C40  CAA  109.32  3.000
 CUY  C41  C40  CAA  112.74  3.000
 CUY  H66  C41  H65  107.63  3.000
 CUY  H66  C41  H64  107.60  3.000
 CUY  H65  C41  H64  107.55  3.000
 CUY  H66  C41  C40  111.74  3.000
 CUY  H65  C41  C40  111.07  3.000
 CUY  H64  C41  C40  111.05  3.000
 CUY  H69  C1   H68  105.95  3.000
 CUY  H69  C1   C2   109.30  3.000
 CUY  H68  C1   C2   109.34  3.000
 CUY  H69  C1   CBD  109.32  3.000
 CUY  H68  C1   CBD  109.27  3.000
 CUY  C2   C1   CBD  113.40  3.000
 CUY  H71  C2   H70  105.97  3.000
 CUY  H71  C2   C3   109.33  3.000
 CUY  H70  C2   C3   109.34  3.000
 CUY  H71  C2   C1   109.33  3.000
 CUY  H70  C2   C1   109.36  3.000
 CUY  C3   C2   C1   113.25  3.000
 CUY  H73  C3   H72  105.96  3.000
 CUY  H73  C3   C4   109.33  3.000
 CUY  H72  C3   C4   109.32  3.000
 CUY  H73  C3   C2   109.32  3.000
 CUY  H72  C3   C2   109.30  3.000
 CUY  C4   C3   C2   113.35  3.000
 CUY  H75  C4   H74  105.97  3.000
 CUY  H75  C4   C5   109.34  3.000
 CUY  H74  C4   C5   109.31  3.000
 CUY  H75  C4   C3   109.32  3.000
 CUY  H74  C4   C3   109.36  3.000
 CUY  C5   C4   C3   113.29  3.000
 CUY  H77  C5   H76  105.97  3.000
 CUY  H77  C5   C6   109.32  3.000
 CUY  H76  C5   C6   109.35  3.000
 CUY  H77  C5   C4   109.31  3.000
 CUY  H76  C5   C4   109.32  3.000
 CUY  C6   C5   C4   113.31  3.000
 CUY  H79  C6   H78  105.94  3.000
 CUY  H79  C6   C7   109.26  3.000
 CUY  H78  C6   C7   109.24  3.000
 CUY  H79  C6   C5   109.36  3.000
 CUY  H78  C6   C5   109.38  3.000
 CUY  C7   C6   C5   113.39  3.000
 CUY  H81  C7   H80  106.00  3.000
 CUY  H81  C7   C8   109.53  3.000
 CUY  H80  C7   C8   109.64  3.000
 CUY  H81  C7   C6   109.29  3.000
 CUY  H80  C7   C6   109.29  3.000
 CUY  C8   C7   C6   112.86  3.000
 CUY  H84  C8   H83  107.61  3.000
 CUY  H84  C8   H82  107.56  3.000
 CUY  H83  C8   H82  107.44  3.000
 CUY  H84  C8   C7   111.68  3.000
 CUY  H83  C8   C7   111.24  3.000
 CUY  H82  C8   C7   111.11  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
 CUY  Var_01  CBG  CBF  CBE  CBD   179.19  30.0  1
 CUY  Var_02  C3   C2   C1   CBD   179.84  30.0  3
 CUY  Var_03  CBH  CBG  CBF  CBE   178.95  30.0  1
 CUY  Var_04  C2   C1   CBD  CBE   179.71  30.0  3
 CUY  Var_05  CBI  CBH  CBG  CBF   178.75  30.0  1
 CUY  Var_06  C1   CBD  CBE  CBF   179.37  30.0  3
 CUY  Var_07  CBJ  CBI  CBH  CBG   178.51  30.0  1
 CUY  Var_08  CBK  CBJ  CBI  CBH   178.56  30.0  1
 CUY  Var_09  CBL  CBK  CBJ  CBI   178.67  30.0  1
 CUY  Var_10  CBM  CBL  CBK  CBJ   178.78  30.0  1
 CUY  Var_11  CAW  CBM  CBL  CBK   179.14  30.0  1
 CUY  Var_12  CAV  CAW  CBM  CBL   179.26  30.0  1
 CUY  Var_13  CAU  CAV  CAW  CBM   179.26  30.0  1
 CUY  Var_14  CAT  CAU  CAV  CAW   179.67  30.0  1
 CUY  Var_15  CAS  CAT  CAU  CAV   179.92  30.0  1
 CUY  Var_16  CAR  CAS  CAT  CAU   179.90  30.0  1
 CUY  Var_17  OAQ  CAR  CAS  CAT  -179.71  30.0  1
 CUY  Var_18  CAO  CAP  OAQ  CAR  -179.73  30.0  1
 CUY  Var_19  CAN  CAO  CAP  OAQ   177.71  30.0  1
 CUY  Var_20  CAM  CAN  CAO  CAP  -179.96  30.0  1
 CUY  Var_21  CAL  CAM  CAN  CAO   179.54  30.0  1
 CUY  Var_22  CAK  CAL  CAM  CAN  -179.75  30.0  1
 CUY  Var_23  CAJ  CAK  CAL  CAM   179.48  30.0  1
 CUY  Var_24  CAI  CAJ  CAK  CAL  -179.84  30.0  1
 CUY  Var_25  CAH  CAI  CAJ  CAK   179.60  30.0  1
 CUY  Var_26  CAG  CAH  CAI  CAJ  -179.83  30.0  3
 CUY  Var_27  CAF  CAG  CAH  CAI   179.92  30.0  3
 CUY  Var_28  CAE  CAF  CAG  CAH  -179.90  30.0  3
 CUY  Var_29  CAD  CAE  CAF  CAG  -179.97  30.0  3
 CUY  Var_30  CAC  CAD  CAE  CAF  -179.93  30.0  3
 CUY  Var_31  CAB  CAC  CAD  CAE  -179.86  30.0  3
 CUY  Var_32  CAA  CAB  CAC  CAD  -179.95  30.0  3
 CUY  Var_33  C40  CAA  CAB  CAC  -179.76  30.0  3
 CUY  Var_34  C41  C40  CAA  CAB   179.97  30.0  3
 CUY  Var_35  C4   C3   C2   C1    179.98  30.0  3
 CUY  Var_36  C5   C4   C3   C2   -179.88  30.0  3
 CUY  Var_37  C6   C5   C4   C3   -179.90  30.0  3
 CUY  Var_38  C7   C6   C5   C4   -179.67  30.0  3
 CUY  Var_39  C8   C7   C6   C5    179.54  30.0  3
 CUY  Var_40  H64  C41  C40  CAA   -59.49  30.0  3
 CUY  Var_41  H82  C8   C7   C6    -59.19  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
 CUY  plan-1  OAQ  0.020
 CUY  plan-1  CAP  0.020
 CUY  plan-1  OBO  0.020
 CUY  plan-1  CAO  0.020

