# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 12:41:46 2022
#   Inital geometry file: a 261 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C4CCCCC4)c5cc(OC)c(OCCOC\C=C/COc6cccc2c6)c(OC)c5)cc1OC
#
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
 R3E  R3E  'None                     '  ligand  113  56  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_R3E
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
 R3E  CAN  C  CH2   0  -0.423   9.3781   3.9282   9.5377
 R3E  CAO  C  CH2   0  -0.430   8.0276   4.3914   9.0017
 R3E  CAP  C  CH2   0  -0.427   7.5855   5.6954   9.6549
 R3E  CAQ  C  CH2   0  -0.428   7.5835   5.5668  11.1736
 R3E  CAR  C  CH2   0  -0.415   8.9354   5.0964  11.7009
 R3E  CAM  C  CH1   0  -0.196   9.3592   3.7733  11.0606
 R3E  CAL  C  CH1   0  -0.487  10.7314   3.3196  11.5847
 R3E  CAS  C  C     0   0.611  11.1051   1.9374  11.0477
 R3E  OAT  O  O     0  -0.488  10.2332   1.0981  10.8689
 R3E  N    N  NT    0  -0.463  12.4118   1.6616  10.8000
 R3E  CAV  C  CH2   0  -0.320  13.5476   2.5045  11.1531
 R3E  CAW  C  CH2   0  -0.427  14.5584   2.5915  10.0206
 R3E  CAX  C  CH2   0  -0.454  15.0030   1.2058   9.5797
 R3E  CB   C  CH2   0  -0.426  13.7851   0.3685   9.2209
 R3E  CA   C  CH1   0  -0.261  12.7605   0.3252  10.3511
 R3E  C    C  C     0   0.608  13.1978  -0.5808  11.4989
 R3E  O    O  O     0  -0.431  13.9000  -1.5484  11.3570
 R3E  OBC  O  O2    0  -0.459  12.6496  -0.2201  12.6476
 R3E  CBD  C  CH1   0  -0.015  12.8722  -1.0329  13.8135
 R3E  CBS  C  CH2   0  -0.477  11.7513  -0.6608  14.7739
 R3E  CBT  C  CH2   0  -0.533  11.7122  -1.5049  16.0458
 R3E  CBU  C  CR6   0   0.127  11.4443  -2.9668  15.8054
 R3E  CBV  C  CR16  0  -0.376  10.2462  -3.3800  15.2184
 R3E  CBW  C  CR16  0  -0.319  12.3589  -3.9454  16.1612
 R3E  CBX  C  CR16  0  -0.369  12.0995  -5.2973  15.9491
 R3E  CBY  C  CR6   0   0.307  10.9041  -5.6994  15.3673
 R3E  OBZ  O  O2    0  -0.461  10.5510  -6.9761  15.1271
 R3E  CCA  C  CH3   0  -0.435  11.4430  -7.9985  15.5179
 R3E  CCB  C  CR6   0   0.281   9.9689  -4.7163  15.0024
 R3E  OCC  O  O2    0  -0.488   8.7773  -5.0910  14.4593
 R3E  CCD  C  CH3   0  -0.408   8.7998  -5.2179  13.0449
 R3E  CBE  C  CR6   0   0.125  14.2370  -0.7682  14.3937
 R3E  CBG  C  CR16  0  -0.406  14.6339   0.5347  14.6630
 R3E  CBF  C  CR16  0  -0.332  15.0770  -1.8254  14.7248
 R3E  CBR  C  CR16  0  -0.227  16.2927  -1.5671  15.3386
 R3E  CBQ  C  CR16  0  -0.375  16.6918  -0.2679  15.6216
 R3E  CBH  C  CR6   0   0.420  15.8575   0.7938  15.2763
 R3E  OBI  O  O2    0  -0.479  16.1489   2.0943  15.4871
 R3E  CBJ  C  CH2   0  -0.278  17.1873   2.4328  16.3997
 R3E  CBK  C  C1    0  -0.273  16.9125   1.9802  17.8118
 R3E  CBL  C  C1    0  -0.221  15.9349   2.4356  18.5910
 R3E  CBM  C  CH2   0  -0.224  14.9393   3.5039  18.2493
 R3E  OBN  O  O2    0  -0.478  13.6157   3.1306  18.5489
 R3E  CBO  C  CH2   0  -0.155  13.1206   2.0934  17.7385
 R3E  CBP  C  CH2   0  -0.237  11.6151   2.0409  17.8354
 R3E  OAF  O  O2    0  -0.479  10.9536   3.1596  17.2500
 R3E  CAE  C  C     0   0.164  10.9142   3.1779  15.8903
 R3E  CAC  C  C     0   0.347  11.7697   4.0193  15.1755
 R3E  OAB  O  O2    0  -0.461  12.6088   4.7697  15.9098
 R3E  CAA  C  CH3   0  -0.446  13.6090   5.5102  15.2410
 R3E  CAD  C  C1    0  -0.499  11.7067   4.0580  13.7821
 R3E  CAK  C  C     0   0.203  10.8000   3.2600  13.0987
 R3E  CAJ  C  C1    0  -0.454   9.9389   2.4264  13.8043
 R3E  CAG  C  C     0   0.356   9.9843   2.3953  15.1943
 R3E  OAH  O  O2    0  -0.466   9.1815   1.6326  15.9591
 R3E  CAI  C  CH3   0  -0.444   8.1963   0.8398  15.3281
 R3E  HAP  H  HCH2  0   0.234   9.6587   2.9898   9.0550
 R3E  HAO  H  HCH2  0   0.206  10.1471   4.6621   9.2683
 R3E  HAR  H  HCH2  0   0.225   8.0777   4.5071   7.9163
 R3E  HAQ  H  HCH2  0   0.209   7.2790   3.6156   9.1970
 R3E  HAS  H  HCH2  0   0.207   8.2701   6.4978   9.3593
 R3E  HAT  H  HCH2  0   0.224   6.5946   5.9843   9.2959
 R3E  HAU  H  HCH2  0   0.225   7.3152   6.5191  11.6373
 R3E  HAV  H  HCH2  0   0.208   6.8137   4.8476  11.4739
 R3E  HAX  H  HCH2  0   0.234   8.8898   4.9950  12.7874
 R3E  HAW  H  HCH2  0   0.205   9.6958   5.8589  11.4907
 R3E  HAN  H  HCH1  0   0.221   8.6097   3.0177  11.3189
 R3E  HAM  H  HCH1  0   0.269  11.4464   4.0705  11.2438
 R3E  HAY  H  HCH2  0   0.243  14.0345   2.1028  12.0492
 R3E  HAZ  H  HCH2  0   0.269  13.2100   3.5010  11.4122
 R3E  HA1  H  HCH2  0   0.243  15.4086   3.1846  10.3631
 R3E  HA0  H  HCH2  0   0.227  14.1129   3.1273   9.1774
 R3E  HA3  H  HCH2  0   0.224  15.5678   0.7262  10.3857
 R3E  HA2  H  HCH2  0   0.244  15.6770   1.2723   8.7241
 R3E  HB1  H  HCH2  0   0.244  13.2905   0.8012   8.3475
 R3E  HB2  H  HCH2  0   0.251  14.0659  -0.6481   8.9477
 R3E  HA4  H  HCH1  0   0.318  11.8504  -0.1405   9.9638
 R3E  HBD  H  HCH1  0   0.263  12.7894  -2.0883  13.5385
 R3E  HBS  H  HCH2  0   0.252  11.8498   0.3924  15.0480
 R3E  HB7  H  HCH2  0   0.250  10.7993  -0.7565  14.2446
 R3E  HBT  H  HCH2  0   0.250  12.6425  -1.3872  16.6071
 R3E  HB8  H  HCH2  0   0.259  10.9238  -1.0935  16.6822
 R3E  HBV  H  HCR6  0   0.257   9.4963  -2.6482  14.9355
 R3E  HBW  H  HCR6  0   0.249  13.2962  -3.6619  16.6247
 R3E  HBX  H  HCR6  0   0.278  12.8440  -6.0233  16.2473
 R3E  HCA  H  HCH3  0   0.258  10.9670  -8.9407  15.2573
 R3E  HCB  H  HCH3  0   0.226  12.3996  -7.9320  14.9926
 R3E  HCC  H  HCH3  0   0.226  11.6319  -7.9865  16.5949
 R3E  HCD  H  HCH3  0   0.237   7.7976  -5.5033  12.7301
 R3E  HCE  H  HCH3  0   0.218   9.0634  -4.2723  12.5629
 R3E  HCF  H  HCH3  0   0.221   9.5026  -5.9864  12.7131
 R3E  HBG  H  HCR6  0   0.259  13.9877   1.3703  14.4157
 R3E  HBF  H  HCR6  0   0.251  14.7780  -2.8440  14.5120
 R3E  HBR  H  HCR6  0   0.258  16.9481  -2.3869  15.6030
 R3E  HBQ  H  HCR6  0   0.278  17.6493  -0.1068  16.0983
 R3E  HBJ  H  HCH2  0   0.252  18.1472   2.0355  16.0587
 R3E  HB3  H  HCH2  0   0.267  17.2584   3.5186  16.3403
 R3E  HBK  H  H     0   0.258  17.5753   1.2224  18.2147
 R3E  HBL  H  H     0   0.253  15.8436   2.0210  19.5913
 R3E  HBM  H  HCH2  0   0.242  15.1472   4.3876  18.8599
 R3E  HB4  H  HCH2  0   0.225  15.0267   3.8075  17.2012
 R3E  HB5  H  HCH2  0   0.211  13.5085   1.1151  18.0566
 R3E  HBO  H  HCH2  0   0.211  13.4318   2.2189  16.6933
 R3E  HB6  H  HCH2  0   0.239  11.3070   2.0254  18.8827
 R3E  HBP  H  HCH2  0   0.235  11.2777   1.1040  17.3844
 R3E  HAC  H  HCH3  0   0.260  14.2026   5.9924  16.0139
 R3E  HAA  H  HCH3  0   0.227  14.2618   4.8656  14.6459
 R3E  HAB  H  HCH3  0   0.234  13.1866   6.2822  14.5927
 R3E  HAD  H  H     0   0.276  12.3542   4.7208  13.2235
 R3E  HAL  H  H     0   0.274   9.2368   1.8048  13.2661
 R3E  HAK  H  HCH3  0   0.260   7.6533   0.3347  16.1230
 R3E  HAI  H  HCH3  0   0.231   7.4936   1.4446  14.7492
 R3E  HAJ  H  HCH3  0   0.232   8.6357   0.0855  14.6700

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
 R3E  CAO  CAN  single    1.525  0.020  1.525
 R3E  CAO  CAP  single    1.524  0.020  1.524
 R3E  CB   CAX  single    1.521  0.020  1.521
 R3E  CB   CA   single    1.526  0.020  1.526
 R3E  CAN  CAM  single    1.531  0.020  1.531
 R3E  CAP  CAQ  single    1.524  0.020  1.524
 R3E  CAX  CAW  single    1.521  0.020  1.521
 R3E  CAW  CAV  single    1.520  0.020  1.520
 R3E  CA   N    single    1.452  0.020  1.452
 R3E  CA   C    single    1.526  0.020  1.526
 R3E  OAT  CAS  double    1.223  0.020  1.223
 R3E  N    CAS  single    1.358  0.020  1.358
 R3E  N    CAV  single    1.458  0.020  1.458
 R3E  CAS  CAL  single    1.529  0.020  1.529
 R3E  CAM  CAL  single    1.537  0.020  1.537
 R3E  CAM  CAR  single    1.530  0.020  1.530
 R3E  CAQ  CAR  single    1.525  0.020  1.525
 R3E  CAL  CAK  single    1.517  0.020  1.517
 R3E  O    C    double    1.204  0.020  1.204
 R3E  C    OBC  single    1.323  0.020  1.323
 R3E  OBC  CBD  single    1.439  0.020  1.439
 R3E  CAK  CAD  aromatic  1.388  0.020  1.388
 R3E  CAK  CAJ  aromatic  1.391  0.020  1.391
 R3E  CCD  OCC  single    1.420  0.020  1.420
 R3E  CAD  CAC  aromatic  1.395  0.020  1.395
 R3E  CAJ  CAG  aromatic  1.391  0.020  1.391
 R3E  OBZ  CCA  single    1.412  0.020  1.412
 R3E  OBZ  CBY  single    1.346  0.020  1.346
 R3E  CBD  CBE  single    1.506  0.020  1.506
 R3E  CBD  CBS  single    1.522  0.020  1.522
 R3E  CBY  CBX  aromatic  1.389  0.020  1.389
 R3E  CBY  CCB  aromatic  1.405  0.020  1.405
 R3E  CBX  CBW  aromatic  1.393  0.020  1.393
 R3E  CBE  CBF  single    1.390  0.020  1.390
 R3E  CBE  CBG  aromatic  1.388  0.020  1.388
 R3E  OCC  CCB  single    1.362  0.020  1.362
 R3E  CCB  CBV  aromatic  1.382  0.020  1.382
 R3E  CAA  OAB  single    1.413  0.020  1.413
 R3E  CBF  CBR  aromatic  1.386  0.020  1.386
 R3E  CAC  OAB  single    1.344  0.020  1.344
 R3E  CAC  CAE  aromatic  1.397  0.020  1.397
 R3E  CBS  CBT  single    1.527  0.020  1.527
 R3E  CBW  CBU  aromatic  1.386  0.020  1.386
 R3E  CBG  CBH  aromatic  1.393  0.020  1.393
 R3E  CAG  CAE  aromatic  1.401  0.020  1.401
 R3E  CAG  OAH  single    1.346  0.020  1.346
 R3E  CBV  CBU  aromatic  1.397  0.020  1.397
 R3E  CBU  CBT  single    1.506  0.020  1.506
 R3E  CBR  CBQ  aromatic  1.388  0.020  1.388
 R3E  CBH  CBQ  single    1.394  0.020  1.394
 R3E  CBH  OBI  single    1.349  0.020  1.349
 R3E  CAE  OAF  single    1.360  0.020  1.360
 R3E  CAI  OAH  single    1.413  0.020  1.413
 R3E  OBI  CBJ  single    1.423  0.020  1.423
 R3E  CBJ  CBK  single    1.508  0.020  1.508
 R3E  OAF  CBP  single    1.425  0.020  1.425
 R3E  CBK  CBL  double    1.331  0.020  1.331
 R3E  CBP  CBO  single    1.510  0.020  1.510
 R3E  CBO  OBN  single    1.406  0.020  1.406
 R3E  CBM  CBL  single    1.500  0.020  1.500
 R3E  CBM  OBN  single    1.408  0.020  1.408
 R3E  CAN  HAP  single    0.970  0.020  1.090
 R3E  CAN  HAO  single    0.970  0.020  1.090
 R3E  CAO  HAR  single    0.970  0.020  1.090
 R3E  CAO  HAQ  single    0.970  0.020  1.090
 R3E  CAP  HAS  single    0.970  0.020  1.090
 R3E  CAP  HAT  single    0.970  0.020  1.090
 R3E  CAQ  HAU  single    0.970  0.020  1.090
 R3E  CAQ  HAV  single    0.970  0.020  1.090
 R3E  CAR  HAX  single    0.970  0.020  1.090
 R3E  CAR  HAW  single    0.970  0.020  1.090
 R3E  CAM  HAN  single    0.970  0.020  1.090
 R3E  CAL  HAM  single    0.970  0.020  1.090
 R3E  CAV  HAY  single    0.970  0.020  1.090
 R3E  CAV  HAZ  single    0.970  0.020  1.090
 R3E  CAW  HA1  single    0.970  0.020  1.090
 R3E  CAW  HA0  single    0.970  0.020  1.090
 R3E  CAX  HA3  single    0.970  0.020  1.090
 R3E  CAX  HA2  single    0.970  0.020  1.090
 R3E  CB   HB1  single    0.970  0.020  1.090
 R3E  CB   HB2  single    0.970  0.020  1.090
 R3E  CA   HA4  single    0.970  0.020  1.090
 R3E  CBD  HBD  single    0.970  0.020  1.090
 R3E  CBS  HBS  single    0.970  0.020  1.090
 R3E  CBS  HB7  single    0.970  0.020  1.090
 R3E  CBT  HBT  single    0.970  0.020  1.090
 R3E  CBT  HB8  single    0.970  0.020  1.090
 R3E  CBV  HBV  single    0.930  0.020  1.080
 R3E  CBW  HBW  single    0.930  0.020  1.080
 R3E  CBX  HBX  single    0.930  0.020  1.080
 R3E  CCA  HCA  single    0.970  0.020  1.090
 R3E  CCA  HCB  single    0.970  0.020  1.090
 R3E  CCA  HCC  single    0.970  0.020  1.090
 R3E  CCD  HCD  single    0.970  0.020  1.090
 R3E  CCD  HCE  single    0.970  0.020  1.090
 R3E  CCD  HCF  single    0.970  0.020  1.090
 R3E  CBG  HBG  single    0.930  0.020  1.080
 R3E  CBF  HBF  single    0.930  0.020  1.080
 R3E  CBR  HBR  single    0.930  0.020  1.080
 R3E  CBQ  HBQ  single    0.930  0.020  1.080
 R3E  CBJ  HBJ  single    0.970  0.020  1.090
 R3E  CBJ  HB3  single    0.970  0.020  1.090
 R3E  CBK  HBK  single    0.930  0.020  1.080
 R3E  CBL  HBL  single    0.930  0.020  1.080
 R3E  CBM  HBM  single    0.970  0.020  1.090
 R3E  CBM  HB4  single    0.970  0.020  1.090
 R3E  CBO  HB5  single    0.970  0.020  1.090
 R3E  CBO  HBO  single    0.970  0.020  1.090
 R3E  CBP  HB6  single    0.970  0.020  1.090
 R3E  CBP  HBP  single    0.970  0.020  1.090
 R3E  CAA  HAC  single    0.970  0.020  1.090
 R3E  CAA  HAA  single    0.970  0.020  1.090
 R3E  CAA  HAB  single    0.970  0.020  1.090
 R3E  CAD  HAD  single    0.930  0.020  1.080
 R3E  CAJ  HAL  single    0.930  0.020  1.080
 R3E  CAI  HAK  single    0.970  0.020  1.090
 R3E  CAI  HAI  single    0.970  0.020  1.090
 R3E  CAI  HAJ  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
 R3E  HAO  CAN  HAP  106.64  3.000
 R3E  HAO  CAN  CAM  108.70  3.000
 R3E  HAP  CAN  CAM  110.85  3.000
 R3E  HAO  CAN  CAO  109.36  3.000
 R3E  HAP  CAN  CAO  109.47  3.000
 R3E  CAM  CAN  CAO  111.68  3.000
 R3E  HAQ  CAO  HAR  106.46  3.000
 R3E  HAQ  CAO  CAP  109.35  3.000
 R3E  HAR  CAO  CAP  110.39  3.000
 R3E  HAQ  CAO  CAN  109.11  3.000
 R3E  HAR  CAO  CAN  109.92  3.000
 R3E  CAP  CAO  CAN  111.48  3.000
 R3E  HAT  CAP  HAS  106.52  3.000
 R3E  HAT  CAP  CAQ  110.39  3.000
 R3E  HAS  CAP  CAQ  109.36  3.000
 R3E  HAT  CAP  CAO  110.40  3.000
 R3E  HAS  CAP  CAO  109.26  3.000
 R3E  CAQ  CAP  CAO  110.81  3.000
 R3E  HAV  CAQ  HAU  106.46  3.000
 R3E  HAV  CAQ  CAR  109.01  3.000
 R3E  HAU  CAQ  CAR  109.86  3.000
 R3E  HAV  CAQ  CAP  109.23  3.000
 R3E  HAU  CAQ  CAP  110.46  3.000
 R3E  CAR  CAQ  CAP  111.67  3.000
 R3E  HAW  CAR  HAX  106.51  3.000
 R3E  HAW  CAR  CAM  109.20  3.000
 R3E  HAX  CAR  CAM  110.35  3.000
 R3E  HAW  CAR  CAQ  109.49  3.000
 R3E  HAX  CAR  CAQ  109.60  3.000
 R3E  CAM  CAR  CAQ  111.56  3.000
 R3E  HAN  CAM  CAL  109.07  3.000
 R3E  HAN  CAM  CAR  107.97  3.000
 R3E  CAL  CAM  CAR  111.09  3.000
 R3E  HAN  CAM  CAN  108.24  3.000
 R3E  CAR  CAM  CAN  109.41  3.000
 R3E  CAL  CAM  CAN  110.98  3.000
 R3E  HAM  CAL  CAK  108.01  3.000
 R3E  HAM  CAL  CAS  110.62  3.000
 R3E  CAK  CAL  CAS  107.70  3.000
 R3E  HAM  CAL  CAM  105.97  3.000
 R3E  CAK  CAL  CAM  113.10  3.000
 R3E  CAS  CAL  CAM  111.42  3.000
 R3E  N    CAS  OAT  121.31  3.000
 R3E  N    CAS  CAL  118.86  3.000
 R3E  OAT  CAS  CAL  119.82  3.000
 R3E  CA   N    CAV  114.82  3.000
 R3E  CAV  N    CAS  126.01  3.000
 R3E  CA   N    CAS  118.31  3.000
 R3E  HAZ  CAV  HAY  106.26  3.000
 R3E  HAZ  CAV  CAW  109.42  3.000
 R3E  HAY  CAV  CAW  109.55  3.000
 R3E  HAZ  CAV  N    110.30  3.000
 R3E  HAY  CAV  N    109.41  3.000
 R3E  CAW  CAV  N    111.76  3.000
 R3E  HA0  CAW  HA1  107.04  3.000
 R3E  HA0  CAW  CAX  110.00  3.000
 R3E  HA1  CAW  CAX  111.00  3.000
 R3E  HA0  CAW  CAV  109.35  3.000
 R3E  HA1  CAW  CAV  108.37  3.000
 R3E  CAX  CAW  CAV  110.99  3.000
 R3E  HA2  CAX  HA3  106.58  3.000
 R3E  HA2  CAX  CB   110.07  3.000
 R3E  HA3  CAX  CB   110.22  3.000
 R3E  HA2  CAX  CAW  110.63  3.000
 R3E  HA3  CAX  CAW  109.67  3.000
 R3E  CB   CAX  CAW  109.63  3.000
 R3E  HB2  CB   HB1  106.60  3.000
 R3E  HB2  CB   CA   109.40  3.000
 R3E  HB1  CB   CA   107.41  3.000
 R3E  HB2  CB   CAX  111.50  3.000
 R3E  HB1  CB   CAX  109.45  3.000
 R3E  CA   CB   CAX  112.25  3.000
 R3E  HA4  CA   C    104.60  3.000
 R3E  HA4  CA   CB   107.98  3.000
 R3E  C    CA   CB   112.42  3.000
 R3E  HA4  CA   N    107.55  3.000
 R3E  C    CA   N    112.49  3.000
 R3E  CB   CA   N    111.35  3.000
 R3E  OBC  C    O    124.27  3.000
 R3E  OBC  C    CA   111.86  3.000
 R3E  O    C    CA   123.75  3.000
 R3E  CBD  OBC  C    119.05  3.000
 R3E  HBD  CBD  CBE  109.57  3.000
 R3E  HBD  CBD  CBS  109.80  3.000
 R3E  CBE  CBD  CBS  112.41  3.000
 R3E  HBD  CBD  OBC  109.25  3.000
 R3E  CBS  CBD  OBC  105.02  3.000
 R3E  CBE  CBD  OBC  110.67  3.000
 R3E  HB7  CBS  HBS  106.51  3.000
 R3E  HB7  CBS  CBT  109.42  3.000
 R3E  HBS  CBS  CBT  109.04  3.000
 R3E  HB7  CBS  CBD  108.32  3.000
 R3E  HBS  CBS  CBD  109.12  3.000
 R3E  CBT  CBS  CBD  114.16  3.000
 R3E  HB8  CBT  HBT  105.92  3.000
 R3E  HB8  CBT  CBU  109.26  3.000
 R3E  HBT  CBT  CBU  109.76  3.000
 R3E  HB8  CBT  CBS  107.17  3.000
 R3E  HBT  CBT  CBS  110.27  3.000
 R3E  CBU  CBT  CBS  114.10  3.000
 R3E  CBW  CBU  CBV  117.72  3.000
 R3E  CBV  CBU  CBT  120.46  3.000
 R3E  CBW  CBU  CBT  121.82  3.000
 R3E  HBV  CBV  CCB  118.21  3.000
 R3E  HBV  CBV  CBU  120.18  3.000
 R3E  CCB  CBV  CBU  121.60  3.000
 R3E  HBW  CBW  CBX  118.70  3.000
 R3E  HBW  CBW  CBU  119.74  3.000
 R3E  CBX  CBW  CBU  121.56  3.000
 R3E  HBX  CBX  CBY  120.90  3.000
 R3E  HBX  CBX  CBW  118.77  3.000
 R3E  CBY  CBX  CBW  120.34  3.000
 R3E  CCB  CBY  OBZ  116.27  3.000
 R3E  CCB  CBY  CBX  118.63  3.000
 R3E  OBZ  CBY  CBX  125.10  3.000
 R3E  CCA  OBZ  CBY  118.14  3.000
 R3E  HCC  CCA  HCB  108.75  3.000
 R3E  HCC  CCA  HCA  108.74  3.000
 R3E  HCB  CCA  HCA  108.69  3.000
 R3E  HCC  CCA  OBZ  111.95  3.000
 R3E  HCB  CCA  OBZ  112.07  3.000
 R3E  HCA  CCA  OBZ  106.53  3.000
 R3E  OCC  CCB  CBY  119.56  3.000
 R3E  OCC  CCB  CBV  120.26  3.000
 R3E  CBY  CCB  CBV  120.16  3.000
 R3E  CCD  OCC  CCB  114.07  3.000
 R3E  HCF  CCD  HCE  108.61  3.000
 R3E  HCF  CCD  HCD  108.66  3.000
 R3E  HCE  CCD  HCD  108.73  3.000
 R3E  HCF  CCD  OCC  112.05  3.000
 R3E  HCE  CCD  OCC  111.44  3.000
 R3E  HCD  CCD  OCC  107.27  3.000
 R3E  CBF  CBE  CBG  119.65  3.000
 R3E  CBG  CBE  CBD  119.91  3.000
 R3E  CBF  CBE  CBD  120.36  3.000
 R3E  HBG  CBG  CBH  118.70  3.000
 R3E  HBG  CBG  CBE  120.56  3.000
 R3E  CBH  CBG  CBE  120.73  3.000
 R3E  HBF  CBF  CBR  120.31  3.000
 R3E  HBF  CBF  CBE  120.11  3.000
 R3E  CBR  CBF  CBE  119.58  3.000
 R3E  HBR  CBR  CBQ  119.01  3.000
 R3E  HBR  CBR  CBF  119.88  3.000
 R3E  CBQ  CBR  CBF  121.12  3.000
 R3E  HBQ  CBQ  CBH  121.71  3.000
 R3E  HBQ  CBQ  CBR  118.93  3.000
 R3E  CBH  CBQ  CBR  119.36  3.000
 R3E  OBI  CBH  CBQ  124.49  3.000
 R3E  OBI  CBH  CBG  115.96  3.000
 R3E  CBQ  CBH  CBG  119.55  3.000
 R3E  CBJ  OBI  CBH  119.14  3.000
 R3E  HB3  CBJ  HBJ  106.72  3.000
 R3E  HB3  CBJ  CBK  111.22  3.000
 R3E  HBJ  CBJ  CBK  110.06  3.000
 R3E  HB3  CBJ  OBI  104.46  3.000
 R3E  HBJ  CBJ  OBI  110.74  3.000
 R3E  CBK  CBJ  OBI  113.33  3.000
 R3E  HBK  CBK  CBL  118.08  3.000
 R3E  HBK  CBK  CBJ  116.51  3.000
 R3E  CBL  CBK  CBJ  125.42  3.000
 R3E  HBL  CBL  CBM  115.20  3.000
 R3E  HBL  CBL  CBK  118.05  3.000
 R3E  CBM  CBL  CBK  126.73  3.000
 R3E  HB4  CBM  HBM  107.17  3.000
 R3E  HB4  CBM  OBN  110.64  3.000
 R3E  HBM  CBM  OBN  105.91  3.000
 R3E  HB4  CBM  CBL  111.27  3.000
 R3E  HBM  CBM  CBL  108.79  3.000
 R3E  OBN  CBM  CBL  112.76  3.000
 R3E  CBO  OBN  CBM  113.83  3.000
 R3E  HBO  CBO  HB5  106.09  3.000
 R3E  HBO  CBO  CBP  110.35  3.000
 R3E  HB5  CBO  CBP  107.60  3.000
 R3E  HBO  CBO  OBN  111.38  3.000
 R3E  HB5  CBO  OBN  111.43  3.000
 R3E  CBP  CBO  OBN  109.86  3.000
 R3E  HBP  CBP  HB6  107.25  3.000
 R3E  HBP  CBP  OAF  111.10  3.000
 R3E  HB6  CBP  OAF  105.91  3.000
 R3E  HBP  CBP  CBO  108.13  3.000
 R3E  HB6  CBP  CBO  110.09  3.000
 R3E  OAF  CBP  CBO  114.16  3.000
 R3E  CAE  OAF  CBP  115.75  3.000
 R3E  CAG  CAE  CAC  119.27  3.000
 R3E  CAG  CAE  OAF  120.56  3.000
 R3E  CAC  CAE  OAF  120.12  3.000
 R3E  CAD  CAC  OAB  123.94  3.000
 R3E  OAB  CAC  CAE  116.05  3.000
 R3E  CAD  CAC  CAE  120.01  3.000
 R3E  CAA  OAB  CAC  118.42  3.000
 R3E  HAB  CAA  HAA  108.92  3.000
 R3E  HAB  CAA  HAC  108.62  3.000
 R3E  HAA  CAA  HAC  108.80  3.000
 R3E  HAB  CAA  OAB  112.17  3.000
 R3E  HAA  CAA  OAB  111.80  3.000
 R3E  HAC  CAA  OAB  106.41  3.000
 R3E  HAD  CAD  CAK  119.28  3.000
 R3E  HAD  CAD  CAC  120.36  3.000
 R3E  CAK  CAD  CAC  120.35  3.000
 R3E  CAJ  CAK  CAD  119.95  3.000
 R3E  CAJ  CAK  CAL  120.13  3.000
 R3E  CAD  CAK  CAL  119.90  3.000
 R3E  HAL  CAJ  CAG  120.38  3.000
 R3E  HAL  CAJ  CAK  119.61  3.000
 R3E  CAG  CAJ  CAK  120.01  3.000
 R3E  OAH  CAG  CAJ  124.13  3.000
 R3E  OAH  CAG  CAE  115.49  3.000
 R3E  CAJ  CAG  CAE  120.38  3.000
 R3E  CAI  OAH  CAG  118.69  3.000
 R3E  HAJ  CAI  HAI  108.75  3.000
 R3E  HAJ  CAI  HAK  108.69  3.000
 R3E  HAI  CAI  HAK  108.85  3.000
 R3E  HAJ  CAI  OAH  112.07  3.000
 R3E  HAI  CAI  OAH  111.98  3.000
 R3E  HAK  CAI  OAH  106.40  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
 R3E  CONST_01  CBY  CBX  CBW  CBU     0.00   0.0  0
 R3E  CONST_02  CBY  CCB  CBV  CBU     0.00   0.0  0
 R3E  CONST_03  CBX  CBY  CCB  CBV     0.00   0.0  0
 R3E  CONST_04  CBX  CBW  CBU  CBV     0.00   0.0  0
 R3E  CONST_05  CCB  CBY  CBX  CBW     0.00   0.0  0
 R3E  CONST_06  CCB  CBV  CBU  CBW     0.00   0.0  0
 R3E  CONST_07  CBQ  CBR  CBF  CBE     0.00   0.0  0
 R3E  CONST_08  CBQ  CBH  CBG  CBE     0.00   0.0  0
 R3E  CONST_09  CBR  CBF  CBE  CBG     0.00   0.0  0
 R3E  CONST_10  CBR  CBQ  CBH  CBG     0.00   0.0  0
 R3E  CONST_11  CBH  CBG  CBE  CBF     0.00   0.0  0
 R3E  CONST_12  CBH  CBQ  CBR  CBF     0.00   0.0  0
 R3E  CONST_13  CAK  CAD  CAC  CAE     0.00   0.0  0
 R3E  CONST_14  CAK  CAJ  CAG  CAE     0.00   0.0  0
 R3E  CONST_15  CAJ  CAK  CAD  CAC     0.00   0.0  0
 R3E  CONST_16  CAJ  CAG  CAE  CAC     0.00   0.0  0
 R3E  CONST_17  CAG  CAJ  CAK  CAD     0.00   0.0  0
 R3E  CONST_18  CAG  CAE  CAC  CAD     0.00   0.0  0
 R3E  CONST_19  CA   N    CAS  CAL   180.00   0.0  0
 R3E  CONST_20  CAV  N    CAS  CAL     0.00   0.0  0
 R3E  CONST_21  CBX  CBW  CBU  CBT   180.00   0.0  0
 R3E  CONST_22  CCB  CBV  CBU  CBT   180.00   0.0  0
 R3E  CONST_23  OCC  CCB  CBV  CBU   180.00   0.0  0
 R3E  CONST_24  OBZ  CBY  CCB  CBV   180.00   0.0  0
 R3E  CONST_25  OBZ  CBY  CBX  CBW   180.00   0.0  0
 R3E  CONST_26  OCC  CCB  CBY  CBX   180.00   0.0  0
 R3E  CONST_27  OAB  CAC  CAE  OAF     0.00   0.0  0
 R3E  CONST_28  OAH  CAG  CAE  OAF     0.00   0.0  0
 R3E  CONST_29  OAH  CAG  CAE  CAC   180.00   0.0  0
 R3E  CONST_30  CAK  CAD  CAC  OAB   180.00   0.0  0
 R3E  CONST_31  CAG  CAE  CAC  OAB   180.00   0.0  0
 R3E  CONST_32  OAH  CAG  CAJ  CAK   180.00   0.0  0
 R3E  CONST_33  CA   N    CAS  OAT     0.00   0.0  0
 R3E  CONST_34  CAV  N    CAS  OAT   180.00   0.0  0
 R3E  CONST_35  HAD  CAD  CAK  CAL     0.00   0.0  0
 R3E  CONST_36  HAL  CAJ  CAK  CAL     0.00   0.0  0
 R3E  CONST_37  HBF  CBF  CBE  CBD     0.00   0.0  0
 R3E  CONST_38  HBG  CBG  CBE  CBD     0.00   0.0  0
 R3E  CONST_39  HBX  CBX  CBW  CBU   180.00   0.0  0
 R3E  CONST_40  HBW  CBW  CBU  CBV   180.00   0.0  0
 R3E  CONST_41  HBV  CBV  CBU  CBW   180.00   0.0  0
 R3E  CONST_42  HBR  CBR  CBF  CBE   180.00   0.0  0
 R3E  CONST_43  HBQ  CBQ  CBH  CBG   180.00   0.0  0
 R3E  Var_01    CBM  CBL  CBK  CBJ    -1.77   0.0  0
 R3E  Var_02    CAQ  CAP  CAO  CAN   -54.53  30.0  1
 R3E  Var_03    CAR  CAQ  CAP  CAO    54.54  30.0  1
 R3E  Var_04    CAM  CAN  CAO  CAP    56.39  30.0  1
 R3E  Var_05    CAM  CAR  CAQ  CAP   -56.25  30.0  1
 R3E  Var_06    CAW  CAV  N    CAS  -136.60  30.0  3
 R3E  Var_07    CAX  CAW  CAV  N     -54.62  30.0  1
 R3E  Var_08    CB   CAX  CAW  CAV    54.68  30.0  1
 R3E  Var_09    CA   CB   CAX  CAW   -54.01  30.0  1
 R3E  Var_10    CBK  CBJ  OBI  CBH   -62.10  30.0  1
 R3E  Var_11    CBL  CBK  CBJ  OBI   -65.64  30.0  1
 R3E  Var_12    OBN  CBM  CBL  CBK   131.89  30.0  1
 R3E  Var_13    CBP  CBO  OBN  CBM  -163.17  30.0  1
 R3E  Var_14    OAF  CBP  CBO  OBN    68.26  30.0  1
 R3E  Var_15    CAC  CAE  OAF  CBP  -103.41  30.0  1
 R3E  Var_16    HBK  CBK  CBL  CBM   178.06   0.0  0
 R3E  Var_17    CBU  CBT  CBS  CBD   -63.30  30.0  3
 R3E  Var_18    CBW  CBU  CBT  CBS   118.66  30.0  2
 R3E  Var_19    CCB  CBY  OBZ  CCA  -177.99  30.0  2
 R3E  Var_20    CAD  CAC  OAB  CAA    -8.80  30.0  1
 R3E  Var_21    HCA  CCA  OBZ  CBY   178.84  30.0  3
 R3E  Var_22    HCD  CCD  OCC  CCB  -179.13  30.0  3
 R3E  Var_23    HAC  CAA  OAB  CAC  -176.85  30.0  3
 R3E  Var_24    HAK  CAI  OAH  CAG  -178.50  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
 R3E  chir_01  CAM  CAN  CAL  CAR  negativ
 R3E  chir_02  CAL  CAK  CAM  CAS  positiv
 R3E  chir_03  CA   N    CB   C    negativ
 R3E  chir_04  CBD  OBC  CBS  CBE  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
 R3E  plan-1  CBD  0.020
 R3E  plan-1  CBE  0.020
 R3E  plan-1  CBG  0.020
 R3E  plan-1  CBF  0.020
 R3E  plan-1  CBR  0.020
 R3E  plan-1  CBQ  0.020
 R3E  plan-1  CBH  0.020
 R3E  plan-1  OBI  0.020
 R3E  plan-1  HBG  0.020
 R3E  plan-1  HBF  0.020
 R3E  plan-1  HBR  0.020
 R3E  plan-1  HBQ  0.020
 R3E  plan-2  CAL  0.020
 R3E  plan-2  OAF  0.020
 R3E  plan-2  CAE  0.020
 R3E  plan-2  CAC  0.020
 R3E  plan-2  OAB  0.020
 R3E  plan-2  CAD  0.020
 R3E  plan-2  CAK  0.020
 R3E  plan-2  CAJ  0.020
 R3E  plan-2  CAG  0.020
 R3E  plan-2  OAH  0.020
 R3E  plan-2  HAD  0.020
 R3E  plan-2  HAL  0.020
 R3E  plan-3  CAL  0.020
 R3E  plan-3  CAS  0.020
 R3E  plan-3  OAT  0.020
 R3E  plan-3  N    0.020
 R3E  plan-3  CAV  0.020
 R3E  plan-3  CA   0.020
 R3E  plan-4  CBT  0.020
 R3E  plan-4  CBU  0.020
 R3E  plan-4  CBV  0.020
 R3E  plan-4  CBW  0.020
 R3E  plan-4  CBX  0.020
 R3E  plan-4  CBY  0.020
 R3E  plan-4  OBZ  0.020
 R3E  plan-4  CCB  0.020
 R3E  plan-4  OCC  0.020
 R3E  plan-4  HBV  0.020
 R3E  plan-4  HBW  0.020
 R3E  plan-4  HBX  0.020
 R3E  plan-5  CA   0.020
 R3E  plan-5  C    0.020
 R3E  plan-5  O    0.020
 R3E  plan-5  OBC  0.020
 R3E  plan-6  CBJ  0.020
 R3E  plan-6  CBK  0.020
 R3E  plan-6  CBL  0.020
 R3E  plan-6  CBM  0.020
 R3E  plan-6  HBK  0.020
 R3E  plan-6  HBL  0.020

