# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:58:54 2022
#   Inital geometry file: a 209 line input string
#   Ligand name: [(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-2-benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,6,6a,7,9a,10,11,11a-octahydro-2H,3bH-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d][1,3]dioxol-5-yl]methyl (4-hydroxy-3-methoxyphenyl)acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(CC(=O)OCC2=C[C@H]3[C@H]4O[C@]5(Cc6ccccc6)O[C@]4(C[C@@H](C)[C@]3(O5)[C@@H]7C=C(C)C(=O)[C@@]7(O)C2)C(C)=C)ccc1O
#
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
 6EU  6EU  '[(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-2-benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,6,6a,7,9a,10,11,11a-octahydro-2H,3bH-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d][1,3]dioxol-5-yl]methyl (4-hydroxy-3-methoxyphenyl)acetate'  ligand  86  46  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6EU
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
 6EU  CBT  C  CH3   0  -0.437   8.2538  -1.4370   3.1967
 6EU  OAH  O  O2    0  -0.467   8.7973  -0.9306   1.9953
 6EU  CBQ  C  CR6   0   0.332   7.9467  -0.4626   1.0609
 6EU  CBO  C  CR16  0  -0.419   6.5682  -0.4203   1.1887
 6EU  CBS  C  CR6   0   0.258   8.5453   0.0147  -0.1199
 6EU  OAI  O  OH1   0  -0.626   9.8910  -0.0471  -0.1905
 6EU  CBR  C  CR16  0  -0.365   7.7453   0.5187  -1.1284
 6EU  CBP  C  CR16  0  -0.324   6.3599   0.5556  -0.9875
 6EU  CBN  C  CR6   0   0.141   5.7613   0.0869   0.1669
 6EU  CBM  C  CH2   0  -0.695   4.2724   0.1077   0.3363
 6EU  CBK  C  C     0   0.619   3.6341  -1.2381   0.0876
 6EU  OAG  O  O     0  -0.437   4.2169  -2.2395  -0.2354
 6EU  OAF  O  O2    0  -0.463   2.3190  -1.1786   0.2716
 6EU  CBC  C  CH2   0  -0.170   1.5605  -2.3609   0.0591
 6EU  CAX  C  C     0   0.012   0.0932  -2.1111   0.2828
 6EU  CAS  C  C1    0  -0.237  -0.3835  -0.8941   0.5506
 6EU  CAK  C  CH1   0  -0.266  -1.7879  -0.4567   0.8865
 6EU  CAU  C  CH2   0  -0.512  -0.6730  -3.3926   0.0816
 6EU  CAR  C  CT    0   0.112  -2.1858  -3.2739   0.1139
 6EU  OAD  O  OH1   0  -0.651  -2.6844  -3.1352   1.4254
 6EU  CAZ  C  C     0   0.383  -2.8830  -4.5066  -0.4857
 6EU  OAE  O  O     0  -0.400  -2.6539  -5.6478  -0.1502
 6EU  CBA  C  C     0  -0.021  -3.8637  -4.0605  -1.4777
 6EU  CBF  C  CH3   0  -0.724  -4.7698  -5.0031  -2.1874
 6EU  CAW  C  C1    0  -0.204  -3.7323  -2.7376  -1.6376
 6EU  CAO  C  CH1   0  -0.365  -2.6508  -2.1269  -0.7996
 6EU  CAJ  C  CT    0   0.256  -2.9157  -0.7749  -0.1276
 6EU  OAA  O  O2    0  -0.534  -2.8540   0.1526  -1.2262
 6EU  CAN  C  CH1   0  -0.217  -4.2703  -0.6587   0.6229
 6EU  CAT  C  CH3   0  -0.665  -5.4995  -0.4970  -0.2690
 6EU  CAP  C  CH2   0  -0.483  -4.2072   0.4590   1.6860
 6EU  CAM  C  CR5   0   0.201  -3.2768   1.5872   1.2553
 6EU  CAV  C  C     0   0.128  -3.2937   2.7747   2.1871
 6EU  CBB  C  C2    0  -0.587  -3.3968   4.0248   1.7451
 6EU  CBD  C  CH3   0  -0.737  -3.1500   2.4560   3.6471
 6EU  OAC  O  O     0  -0.514  -3.6339   1.9742  -0.0654
 6EU  CAL  C  CR15  0  -0.137  -1.8229   1.0582   1.0531
 6EU  OAB  O  O     0  -0.480  -1.4687   1.6390  -0.1879
 6EU  CAQ  C  CR5   0   0.802  -2.6425   1.4961  -0.9159
 6EU  CAY  C  CH2   0  -0.611  -2.5998   2.2736  -2.2188
 6EU  CBE  C  CR6   0   0.138  -2.4913   3.7565  -2.0063
 6EU  CBG  C  CR16  0  -0.284  -1.2602   4.3571  -1.7566
 6EU  CBI  C  CR16  0  -0.243  -1.1702   5.7240  -1.5330
 6EU  CBL  C  CR16  0  -0.267  -2.3129   6.5128  -1.5591
 6EU  CBJ  C  CR16  0  -0.245  -3.5440   5.9257  -1.8184
 6EU  CBH  C  CR16  0  -0.304  -3.6293   4.5576  -2.0389
 6EU  H1   H  HCH3  0   0.227   7.6991  -0.6737   3.7493
 6EU  H2   H  HCH3  0   0.227   7.5942  -2.2907   3.0195
 6EU  H3   H  HCH3  0   0.260   9.0949  -1.7650   3.8025
 6EU  HBS  H  HCR6  0   0.277   6.0947  -0.7825   2.0924
 6EU  HAI  H  HOH1  0   0.474  10.1919   0.3063  -1.0350
 6EU  HBU  H  HCR6  0   0.270   8.2034   0.8937  -2.0369
 6EU  HBT  H  HCR6  0   0.251   5.7583   0.9590  -1.7924
 6EU  H4   H  HCH2  0   0.299   3.9954   0.4351   1.3430
 6EU  H5   H  HCH2  0   0.303   3.8130   0.8296  -0.3448
 6EU  H6   H  HCH2  0   0.248   1.7165  -2.7273  -0.9610
 6EU  H7   H  HCH2  0   0.249   1.9021  -3.1527   0.7343
 6EU  H8   H  H     0   0.246   0.3505  -0.0991   0.6098
 6EU  H9   H  HCH1  0   0.294  -2.0634  -0.9158   1.8373
 6EU  H10  H  HCH2  0   0.263  -0.3839  -3.7938  -0.8977
 6EU  H11  H  HCH2  0   0.272  -0.3392  -4.1479   0.8038
 6EU  HAD  H  HOH1  0   0.458  -2.3543  -3.8715   1.9538
 6EU  H12  H  HCH3  0   0.249  -4.2009  -5.7433  -2.7526
 6EU  H13  H  HCH3  0   0.249  -5.3923  -5.5530  -1.4800
 6EU  H14  H  HCH3  0   0.250  -5.4261  -4.4792  -2.8803
 6EU  H15  H  H     0   0.285  -4.2780  -2.1601  -2.3726
 6EU  H16  H  HCH1  0   0.300  -1.8240  -1.9200  -1.4903
 6EU  H17  H  HCH1  0   0.258  -4.3907  -1.5983   1.1624
 6EU  H18  H  HCH3  0   0.230  -5.6400  -1.3367  -0.9482
 6EU  H19  H  HCH3  0   0.230  -6.3897  -0.4573   0.3607
 6EU  H20  H  HCH3  0   0.234  -5.4766   0.4141  -0.8621
 6EU  H21  H  HCH2  0   0.257  -5.2082   0.8573   1.8695
 6EU  H22  H  HCH2  0   0.256  -3.8668   0.0552   2.6418
 6EU  H24  H  H     0   0.226  -3.3803   4.8543   2.4413
 6EU  H25  H  H     0   0.262  -3.4947   4.2687   0.6967
 6EU  H27  H  HCH3  0   0.240  -2.3027   1.7920   3.8373
 6EU  H28  H  HCH3  0   0.251  -3.0015   3.3616   4.2329
 6EU  H29  H  HCH3  0   0.248  -4.0352   1.9492   4.0362
 6EU  H30  H  HCR5  0   0.276  -1.1292   1.4004   1.8226
 6EU  H31  H  HCH2  0   0.273  -1.7574   1.9007  -2.8052
 6EU  H32  H  HCH2  0   0.274  -3.5052   2.0381  -2.7815
 6EU  HBL  H  HCR6  0   0.244  -0.3610   3.7537  -1.7418
 6EU  HBN  H  HCR6  0   0.251  -0.2050   6.1748  -1.3398
 6EU  HBP  H  HCR6  0   0.253  -2.2430   7.5793  -1.3882
 6EU  HBO  H  HCR6  0   0.252  -4.4393   6.5336  -1.8481
 6EU  HBM  H  HCR6  0   0.245  -4.5944   4.1085  -2.2415

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
 6EU  OAI  CBS  single    1.349  0.020  1.349
 6EU  CBR  CBS  aromatic  1.383  0.020  1.383
 6EU  CBR  CBP  aromatic  1.393  0.020  1.393
 6EU  CBS  CBQ  aromatic  1.407  0.020  1.407
 6EU  CBP  CBN  aromatic  1.382  0.020  1.382
 6EU  CBT  OAH  single    1.412  0.020  1.412
 6EU  CBQ  OAH  single    1.347  0.020  1.347
 6EU  CBQ  CBO  aromatic  1.385  0.020  1.385
 6EU  CBN  CBO  aromatic  1.397  0.020  1.397
 6EU  CBN  CBM  single    1.499  0.020  1.499
 6EU  CBM  CBK  single    1.510  0.020  1.510
 6EU  CBD  CAV  single    1.501  0.020  1.501
 6EU  OAF  CBK  single    1.329  0.020  1.329
 6EU  OAF  CBC  single    1.421  0.020  1.421
 6EU  CBK  OAG  double    1.203  0.020  1.203
 6EU  CBB  CAV  double    1.330  0.020  1.330
 6EU  CAV  CAM  single    1.510  0.020  1.510
 6EU  CBC  CAX  single    1.505  0.020  1.505
 6EU  CAL  OAB  single    1.415  0.020  1.415
 6EU  CAL  CAM  single    1.560  0.020  1.560
 6EU  CAL  CAK  single    1.524  0.020  1.524
 6EU  OAB  CAQ  single    1.389  0.020  1.389
 6EU  CAS  CAX  double    1.334  0.020  1.334
 6EU  CAS  CAK  single    1.509  0.020  1.509
 6EU  CAM  OAC  single    1.422  0.020  1.422
 6EU  CAM  CAP  single    1.524  0.020  1.524
 6EU  CAX  CAU  single    1.507  0.020  1.507
 6EU  CAK  CAJ  single    1.550  0.020  1.550
 6EU  CBH  CBJ  aromatic  1.388  0.020  1.388
 6EU  CBH  CBE  aromatic  1.392  0.020  1.392
 6EU  OAC  CAQ  single    1.391  0.020  1.391
 6EU  CAQ  CAY  single    1.518  0.020  1.518
 6EU  CAQ  OAA  single    1.395  0.020  1.395
 6EU  CBJ  CBL  aromatic  1.388  0.020  1.388
 6EU  CAP  CAN  single    1.544  0.020  1.544
 6EU  CAY  CBE  single    1.502  0.020  1.502
 6EU  CAU  CAR  single    1.518  0.020  1.518
 6EU  OAD  CAR  single    1.410  0.020  1.410
 6EU  CBE  CBG  aromatic  1.392  0.020  1.392
 6EU  CAJ  OAA  single    1.439  0.020  1.439
 6EU  CAJ  CAN  single    1.553  0.020  1.553
 6EU  CAJ  CAO  single    1.533  0.020  1.533
 6EU  CAN  CAT  single    1.527  0.020  1.527
 6EU  CAR  CAO  single    1.538  0.020  1.538
 6EU  CAR  CAZ  single    1.538  0.020  1.538
 6EU  CBL  CBI  aromatic  1.389  0.020  1.389
 6EU  CAO  CAW  single    1.498  0.020  1.498
 6EU  CBG  CBI  aromatic  1.388  0.020  1.388
 6EU  CAZ  OAE  double    1.211  0.020  1.211
 6EU  CAZ  CBA  single    1.464  0.020  1.464
 6EU  CAW  CBA  double    1.339  0.020  1.339
 6EU  CBA  CBF  single    1.488  0.020  1.488
 6EU  CBT  H1   single    0.970  0.020  1.090
 6EU  CBT  H2   single    0.970  0.020  1.090
 6EU  CBT  H3   single    0.970  0.020  1.090
 6EU  CBO  HBS  single    0.930  0.020  1.080
 6EU  OAI  HAI  single    0.850  0.020  0.980
 6EU  CBR  HBU  single    0.930  0.020  1.080
 6EU  CBP  HBT  single    0.930  0.020  1.080
 6EU  CBM  H4   single    0.970  0.020  1.090
 6EU  CBM  H5   single    0.970  0.020  1.090
 6EU  CBC  H6   single    0.970  0.020  1.090
 6EU  CBC  H7   single    0.970  0.020  1.090
 6EU  CAS  H8   single    0.930  0.020  1.080
 6EU  CAK  H9   single    0.970  0.020  1.090
 6EU  CAU  H10  single    0.970  0.020  1.090
 6EU  CAU  H11  single    0.970  0.020  1.090
 6EU  OAD  HAD  single    0.850  0.020  0.980
 6EU  CBF  H12  single    0.970  0.020  1.090
 6EU  CBF  H13  single    0.970  0.020  1.090
 6EU  CBF  H14  single    0.970  0.020  1.090
 6EU  CAW  H15  single    0.930  0.020  1.080
 6EU  CAO  H16  single    0.970  0.020  1.090
 6EU  CAN  H17  single    0.970  0.020  1.090
 6EU  CAT  H18  single    0.970  0.020  1.090
 6EU  CAT  H19  single    0.970  0.020  1.090
 6EU  CAT  H20  single    0.970  0.020  1.090
 6EU  CAP  H21  single    0.970  0.020  1.090
 6EU  CAP  H22  single    0.970  0.020  1.090
 6EU  CBB  H24  single    0.930  0.020  1.080
 6EU  CBB  H25  single    0.930  0.020  1.080
 6EU  CBD  H27  single    0.970  0.020  1.090
 6EU  CBD  H28  single    0.970  0.020  1.090
 6EU  CBD  H29  single    0.970  0.020  1.090
 6EU  CAL  H30  single    0.970  0.020  1.090
 6EU  CAY  H31  single    0.970  0.020  1.090
 6EU  CAY  H32  single    0.970  0.020  1.090
 6EU  CBG  HBL  single    0.930  0.020  1.080
 6EU  CBI  HBN  single    0.930  0.020  1.080
 6EU  CBL  HBP  single    0.930  0.020  1.080
 6EU  CBJ  HBO  single    0.930  0.020  1.080
 6EU  CBH  HBM  single    0.930  0.020  1.080

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
 6EU  H3   CBT  H2   108.75  3.000
 6EU  H3   CBT  H1   108.76  3.000
 6EU  H2   CBT  H1   108.72  3.000
 6EU  H3   CBT  OAH  106.52  3.000
 6EU  H2   CBT  OAH  111.97  3.000
 6EU  H1   CBT  OAH  112.01  3.000
 6EU  CBQ  OAH  CBT  118.13  3.000
 6EU  CBS  CBQ  CBO  119.37  3.000
 6EU  CBO  CBQ  OAH  125.09  3.000
 6EU  CBS  CBQ  OAH  115.54  3.000
 6EU  HBS  CBO  CBN  118.64  3.000
 6EU  HBS  CBO  CBQ  120.14  3.000
 6EU  CBN  CBO  CBQ  121.22  3.000
 6EU  CBR  CBS  OAI  123.76  3.000
 6EU  CBR  CBS  CBQ  119.31  3.000
 6EU  OAI  CBS  CBQ  116.92  3.000
 6EU  HAI  OAI  CBS  109.91  3.000
 6EU  HBU  CBR  CBP  119.72  3.000
 6EU  HBU  CBR  CBS  119.53  3.000
 6EU  CBP  CBR  CBS  120.75  3.000
 6EU  HBT  CBP  CBN  120.44  3.000
 6EU  HBT  CBP  CBR  119.15  3.000
 6EU  CBN  CBP  CBR  120.41  3.000
 6EU  CBM  CBN  CBP  121.33  3.000
 6EU  CBM  CBN  CBO  119.74  3.000
 6EU  CBP  CBN  CBO  118.93  3.000
 6EU  H5   CBM  H4   105.62  3.000
 6EU  H5   CBM  CBK  107.95  3.000
 6EU  H4   CBM  CBK  108.13  3.000
 6EU  H5   CBM  CBN  110.86  3.000
 6EU  H4   CBM  CBN  111.08  3.000
 6EU  CBK  CBM  CBN  112.89  3.000
 6EU  OAF  CBK  OAG  123.63  3.000
 6EU  OAG  CBK  CBM  125.55  3.000
 6EU  OAF  CBK  CBM  110.82  3.000
 6EU  CBC  OAF  CBK  118.05  3.000
 6EU  H7   CBC  H6   106.74  3.000
 6EU  H7   CBC  CAX  109.41  3.000
 6EU  H6   CBC  CAX  109.45  3.000
 6EU  H7   CBC  OAF  110.05  3.000
 6EU  H6   CBC  OAF  109.98  3.000
 6EU  CAX  CBC  OAF  111.11  3.000
 6EU  CAU  CAX  CAS  128.39  3.000
 6EU  CAU  CAX  CBC  109.56  3.000
 6EU  CAS  CAX  CBC  121.97  3.000
 6EU  H8   CAS  CAK  113.93  3.000
 6EU  H8   CAS  CAX  115.99  3.000
 6EU  CAK  CAS  CAX  129.92  3.000
 6EU  H9   CAK  CAL  108.48  3.000
 6EU  H9   CAK  CAJ  107.47  3.000
 6EU  CAL  CAK  CAJ  105.00  3.000
 6EU  H9   CAK  CAS  107.88  3.000
 6EU  CAJ  CAK  CAS  118.18  3.000
 6EU  CAL  CAK  CAS  109.50  3.000
 6EU  H11  CAU  H10  104.81  3.000
 6EU  H11  CAU  CAR  110.07  3.000
 6EU  H10  CAU  CAR  108.07  3.000
 6EU  H11  CAU  CAX  110.06  3.000
 6EU  H10  CAU  CAX  107.23  3.000
 6EU  CAR  CAU  CAX  115.95  3.000
 6EU  CAO  CAR  CAZ  103.24  3.000
 6EU  CAZ  CAR  OAD  106.33  3.000
 6EU  CAO  CAR  OAD  111.84  3.000
 6EU  CAZ  CAR  CAU  112.39  3.000
 6EU  CAO  CAR  CAU  110.30  3.000
 6EU  OAD  CAR  CAU  112.33  3.000
 6EU  HAD  OAD  CAR  108.27  3.000
 6EU  CBA  CAZ  OAE  126.96  3.000
 6EU  CBA  CAZ  CAR  108.87  3.000
 6EU  OAE  CAZ  CAR  124.15  3.000
 6EU  CAW  CBA  CBF  128.96  3.000
 6EU  CBF  CBA  CAZ  122.55  3.000
 6EU  CAW  CBA  CAZ  108.43  3.000
 6EU  H14  CBF  H13  108.13  3.000
 6EU  H14  CBF  H12  108.12  3.000
 6EU  H13  CBF  H12  106.94  3.000
 6EU  H14  CBF  CBA  111.46  3.000
 6EU  H13  CBF  CBA  110.95  3.000
 6EU  H12  CBF  CBA  111.06  3.000
 6EU  H15  CAW  CAO  121.75  3.000
 6EU  H15  CAW  CBA  123.98  3.000
 6EU  CAO  CAW  CBA  114.00  3.000
 6EU  H16  CAO  CAJ  103.88  3.000
 6EU  H16  CAO  CAW  105.59  3.000
 6EU  CAJ  CAO  CAW  118.68  3.000
 6EU  H16  CAO  CAR  106.66  3.000
 6EU  CAW  CAO  CAR  104.26  3.000
 6EU  CAJ  CAO  CAR  116.72  3.000
 6EU  CAN  CAJ  OAA  110.99  3.000
 6EU  CAN  CAJ  CAO  115.38  3.000
 6EU  OAA  CAJ  CAO  103.08  3.000
 6EU  CAO  CAJ  CAK  110.01  3.000
 6EU  CAN  CAJ  CAK  107.65  3.000
 6EU  OAA  CAJ  CAK  109.63  3.000
 6EU  CAQ  OAA  CAJ  117.22  3.000
 6EU  H17  CAN  CAP  106.72  3.000
 6EU  H17  CAN  CAT  106.94  3.000
 6EU  CAP  CAN  CAT  111.00  3.000
 6EU  H17  CAN  CAJ  105.73  3.000
 6EU  CAT  CAN  CAJ  115.32  3.000
 6EU  CAP  CAN  CAJ  110.56  3.000
 6EU  H20  CAT  H19  107.54  3.000
 6EU  H20  CAT  H18  107.98  3.000
 6EU  H19  CAT  H18  106.42  3.000
 6EU  H20  CAT  CAN  112.98  3.000
 6EU  H19  CAT  CAN  108.87  3.000
 6EU  H18  CAT  CAN  112.73  3.000
 6EU  H22  CAP  H21  105.86  3.000
 6EU  H22  CAP  CAM  109.31  3.000
 6EU  H21  CAP  CAM  109.68  3.000
 6EU  H22  CAP  CAN  110.35  3.000
 6EU  H21  CAP  CAN  110.00  3.000
 6EU  CAM  CAP  CAN  111.49  3.000
 6EU  CAL  CAM  OAC  101.88  3.000
 6EU  OAC  CAM  CAV  110.89  3.000
 6EU  CAL  CAM  CAV  110.92  3.000
 6EU  OAC  CAM  CAP  108.09  3.000
 6EU  CAL  CAM  CAP  110.76  3.000
 6EU  CAV  CAM  CAP  113.64  3.000
 6EU  CBD  CAV  CBB  122.02  3.000
 6EU  CBB  CAV  CAM  122.35  3.000
 6EU  CBD  CAV  CAM  115.62  3.000
 6EU  H25  CBB  H24  116.88  3.000
 6EU  H25  CBB  CAV  122.79  3.000
 6EU  H24  CBB  CAV  120.33  3.000
 6EU  H29  CBD  H28  107.76  3.000
 6EU  H29  CBD  H27  106.53  3.000
 6EU  H28  CBD  H27  107.82  3.000
 6EU  H29  CBD  CAV  111.56  3.000
 6EU  H28  CBD  CAV  111.09  3.000
 6EU  H27  CBD  CAV  111.86  3.000
 6EU  CAQ  OAC  CAM  107.18  3.000
 6EU  H30  CAL  OAB  109.30  3.000
 6EU  H30  CAL  CAM  113.25  3.000
 6EU  OAB  CAL  CAM  101.99  3.000
 6EU  H30  CAL  CAK  111.97  3.000
 6EU  CAM  CAL  CAK  111.87  3.000
 6EU  OAB  CAL  CAK  107.83  3.000
 6EU  CAQ  OAB  CAL  101.88  3.000
 6EU  CAY  CAQ  OAB  111.94  3.000
 6EU  CAY  CAQ  OAC  111.64  3.000
 6EU  OAB  CAQ  OAC  104.27  3.000
 6EU  CAY  CAQ  OAA  107.86  3.000
 6EU  OAC  CAQ  OAA  111.03  3.000
 6EU  OAB  CAQ  OAA  110.12  3.000
 6EU  H32  CAY  H31  106.81  3.000
 6EU  H32  CAY  CBE  110.23  3.000
 6EU  H31  CAY  CBE  110.94  3.000
 6EU  H32  CAY  CAQ  107.97  3.000
 6EU  H31  CAY  CAQ  107.92  3.000
 6EU  CBE  CAY  CAQ  112.73  3.000
 6EU  CBH  CBE  CBG  118.60  3.000
 6EU  CBG  CBE  CAY  121.01  3.000
 6EU  CBH  CBE  CAY  120.38  3.000
 6EU  HBL  CBG  CBI  119.52  3.000
 6EU  HBL  CBG  CBE  119.75  3.000
 6EU  CBI  CBG  CBE  120.73  3.000
 6EU  HBN  CBI  CBL  120.03  3.000
 6EU  HBN  CBI  CBG  119.77  3.000
 6EU  CBL  CBI  CBG  120.20  3.000
 6EU  HBP  CBL  CBJ  120.23  3.000
 6EU  HBP  CBL  CBI  120.23  3.000
 6EU  CBJ  CBL  CBI  119.54  3.000
 6EU  HBO  CBJ  CBH  119.89  3.000
 6EU  HBO  CBJ  CBL  120.06  3.000
 6EU  CBH  CBJ  CBL  120.05  3.000
 6EU  HBM  CBH  CBJ  119.52  3.000
 6EU  HBM  CBH  CBE  119.60  3.000
 6EU  CBJ  CBH  CBE  120.88  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
 6EU  CONST_01  CBP  CBR  CBS  CBQ     0.00   0.0  0
 6EU  CONST_02  CBP  CBN  CBO  CBQ     0.00   0.0  0
 6EU  CONST_03  CBR  CBS  CBQ  CBO     0.00   0.0  0
 6EU  CONST_04  CBR  CBP  CBN  CBO     0.00   0.0  0
 6EU  CONST_05  CBN  CBP  CBR  CBS     0.00   0.0  0
 6EU  CONST_06  CBN  CBO  CBQ  CBS     0.00   0.0  0
 6EU  CONST_07  CBL  CBJ  CBH  CBE     0.00   0.0  0
 6EU  CONST_08  CBL  CBI  CBG  CBE     0.00   0.0  0
 6EU  CONST_09  CBJ  CBH  CBE  CBG     0.00   0.0  0
 6EU  CONST_10  CBJ  CBL  CBI  CBG     0.00   0.0  0
 6EU  CONST_11  CBH  CBJ  CBL  CBI     0.00   0.0  0
 6EU  CONST_12  CBH  CBE  CBG  CBI     0.00   0.0  0
 6EU  CONST_13  CBR  CBS  CBQ  OAH   180.00   0.0  0
 6EU  CONST_14  CBN  CBO  CBQ  OAH   180.00   0.0  0
 6EU  CONST_15  CBM  CBN  CBO  CBQ   180.00   0.0  0
 6EU  CONST_16  OAI  CBS  CBQ  CBO   180.00   0.0  0
 6EU  CONST_17  CBP  CBR  CBS  OAI   180.00   0.0  0
 6EU  CONST_18  CBM  CBN  CBP  CBR   180.00   0.0  0
 6EU  CONST_19  CBJ  CBH  CBE  CAY   180.00   0.0  0
 6EU  CONST_20  CBI  CBG  CBE  CAY   180.00   0.0  0
 6EU  CONST_21  HBU  CBR  CBS  CBQ   180.00   0.0  0
 6EU  CONST_22  HBT  CBP  CBN  CBO   180.00   0.0  0
 6EU  CONST_23  HBS  CBO  CBQ  CBS   180.00   0.0  0
 6EU  CONST_24  HBO  CBJ  CBH  CBE   180.00   0.0  0
 6EU  CONST_25  HBN  CBI  CBG  CBE   180.00   0.0  0
 6EU  CONST_26  HBM  CBH  CBE  CBG   180.00   0.0  0
 6EU  CONST_27  HBP  CBL  CBI  CBG   180.00   0.0  0
 6EU  CONST_28  HBL  CBG  CBI  CBL   180.00   0.0  0
 6EU  Var_01    CAW  CBA  CAZ  CAR     6.40  30.0  1
 6EU  Var_02    CAO  CAW  CBA  CAZ     0.68  30.0  1
 6EU  Var_03    CBH  CBE  CAY  CAQ   -96.96  30.0  2
 6EU  Var_04    CBS  CBQ  OAH  CBT  -179.32  30.0  2
 6EU  Var_05    CBK  CBM  CBN  CBO   -79.05  30.0  2
 6EU  Var_06    H12  CBF  CBA  CAZ   -59.59  30.0  3
 6EU  Var_07    OAF  CBK  CBM  CBN   178.90  30.0  3
 6EU  Var_08    CAX  CBC  OAF  CBK  -178.84  30.0  3
 6EU  Var_09    H24  CBB  CAV  CAM  -178.44   0.0  2
 6EU  Var_10    H1   CBT  OAH  CBQ   -61.59  30.0  3
 6EU  Var_11    H27  CBD  CAV  CAM    49.81  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
 6EU  chir_01  CAK  CAL  CAS  CAJ  positiv
 6EU  chir_02  CAR  CAU  CAO  CAZ  negativ
 6EU  chir_03  CAO  CAW  CAR  CAJ  positiv
 6EU  chir_04  CAJ  CAK  CAN  CAO  positiv
 6EU  chir_05  CAN  CAP  CAJ  CAT  positiv
 6EU  chir_06  CAM  CAP  CAL  CAV  positiv
 6EU  chir_07  CAL  OAB  CAM  CAK  negativ
 6EU  chir_08  CAQ  OAC  OAB  CAY  positiv

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
 6EU  plan-1  OAH  0.020
 6EU  plan-1  CBQ  0.020
 6EU  plan-1  CBO  0.020
 6EU  plan-1  CBS  0.020
 6EU  plan-1  OAI  0.020
 6EU  plan-1  CBR  0.020
 6EU  plan-1  CBP  0.020
 6EU  plan-1  CBN  0.020
 6EU  plan-1  CBM  0.020
 6EU  plan-1  HBS  0.020
 6EU  plan-1  HBU  0.020
 6EU  plan-1  HBT  0.020
 6EU  plan-2  CAY  0.020
 6EU  plan-2  CBE  0.020
 6EU  plan-2  CBG  0.020
 6EU  plan-2  CBI  0.020
 6EU  plan-2  CBL  0.020
 6EU  plan-2  CBJ  0.020
 6EU  plan-2  CBH  0.020
 6EU  plan-2  HBL  0.020
 6EU  plan-2  HBN  0.020
 6EU  plan-2  HBP  0.020
 6EU  plan-2  HBO  0.020
 6EU  plan-2  HBM  0.020
 6EU  plan-3  CAR  0.020
 6EU  plan-3  CAZ  0.020
 6EU  plan-3  OAE  0.020
 6EU  plan-3  CBA  0.020
 6EU  plan-4  CBM  0.020
 6EU  plan-4  CBK  0.020
 6EU  plan-4  OAG  0.020
 6EU  plan-4  OAF  0.020
 6EU  plan-5  CAM  0.020
 6EU  plan-5  CAV  0.020
 6EU  plan-5  CBB  0.020
 6EU  plan-5  CBD  0.020
 6EU  plan-5  H24  0.020
 6EU  plan-5  H25  0.020

