# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 09:49:11 2022
#   Inital geometry file: a 241 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(OCCCOc6cccc2c6)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
 R3B  R3B  'None                     '  ligand  105  52  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_R3B
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
 R3B  C3   C  CH2   0  -0.201  25.9057    0.3677  -1.0115
 R3B  CBK  C  CH2   0  -0.416  19.4476    3.9269  -0.5858
 R3B  CBL  C  CH2   0  -0.427  18.2825    4.6714   0.0585
 R3B  CBM  C  CH2   0  -0.427  17.1244    4.8550  -0.9146
 R3B  CBN  C  CH2   0  -0.431  16.6888    3.5141  -1.4909
 R3B  CBO  C  CH2   0  -0.423  17.8611    2.7785  -2.1335
 R3B  CBJ  C  CH1   0  -0.188  19.0125    2.5705  -1.1460
 R3B  CBI  C  CH1   0  -0.486  20.1962    1.8361  -1.8042
 R3B  CBG  C  C     0   0.611  19.7992    0.4271  -2.2503
 R3B  OBH  O  O     0  -0.487  18.8953   -0.1718  -1.6839
 R3B  N    N  NT    0  -0.461  20.4733   -0.1300  -3.2884
 R3B  CBE  C  CH2   0  -0.326  21.7002    0.3884  -3.8776
 R3B  CBD  C  CH2   0  -0.426  21.6166    0.4269  -5.3952
 R3B  CBC  C  CH2   0  -0.455  21.2596   -0.9442  -5.9500
 R3B  CB   C  CH2   0  -0.424  19.9827   -1.4525  -5.2953
 R3B  CA   C  CH1   0  -0.261  20.0697   -1.4386  -3.7709
 R3B  C    C  C     0   0.609  20.9600   -2.5561  -3.2357
 R3B  O    O  O     0  -0.430  21.1939   -3.5717  -3.8386
 R3B  OAX  O  O2    0  -0.456  21.3843   -2.3008  -2.0092
 R3B  CAK  C  CH1   0  -0.024  22.2310   -3.2645  -1.3481
 R3B  CAL  C  CH2   0  -0.485  22.0712   -2.9817   0.1390
 R3B  CAM  C  CH2   0  -0.513  22.9939   -3.8054   1.0368
 R3B  CAN  C  CR6   0   0.121  22.8842   -5.2950   0.8551
 R3B  CAO  C  CR16  0  -0.435  21.6812   -5.9530   1.1391
 R3B  CAP  C  CR16  0  -0.322  23.9573   -6.0461   0.4160
 R3B  CAQ  C  CR16  0  -0.370  23.8499   -7.4284   0.2567
 R3B  CAR  C  CR6   0   0.292  22.6617   -8.0783   0.5360
 R3B  OAS  O  O2    0  -0.462  22.4548   -9.4047   0.4155
 R3B  CAT  C  CH3   0  -0.434  23.5298  -10.2063  -0.0238
 R3B  CAU  C  CR6   0   0.325  21.5576   -7.3231   0.9883
 R3B  OAV  O  O2    0  -0.463  20.4405   -8.0296   1.2484
 R3B  CAW  C  CH3   0  -0.435  19.3008   -7.3337   1.7055
 R3B  CAJ  C  CR6   0   0.125  23.6444   -3.1155  -1.8460
 R3B  CAI  C  CR16  0  -0.419  24.3358   -1.9297  -1.6013
 R3B  CAF  C  CR16  0  -0.327  24.2632   -4.1550  -2.5215
 R3B  CAE  C  CR16  0  -0.227  25.5802   -4.0111  -2.9442
 R3B  CAG  C  CR16  0  -0.355  26.2775   -2.8445  -2.6936
 R3B  CAH  C  CR6   0   0.402  25.6568   -1.7935  -2.0127
 R3B  OAH  O  O2    0  -0.481  26.4098   -0.6945  -1.8080
 R3B  C33  C  CH2   0  -0.537  25.9745    0.0474   0.4795
 R3B  CBW  C  CH2   0  -0.177  25.8840    1.2545   1.4064
 R3B  OBW  O  O2    0  -0.486  24.5750    1.6786   1.7839
 R3B  CBV  C  C     0   0.185  23.5690    1.6945   0.8760
 R3B  CBS  C  C     0   0.334  22.4472    0.8920   1.1094
 R3B  OBT  O  O2    0  -0.468  22.5000    0.1176   2.2098
 R3B  CBU  C  CH3   0  -0.444  21.2933   -0.4322   2.7010
 R3B  CBR  C  C1    0  -0.457  21.3624    0.9271   0.2357
 R3B  CBP  C  C     0   0.185  21.3936    1.7562  -0.8781
 R3B  CBQ  C  C1    0  -0.477  22.4985    2.5663  -1.1101
 R3B  CBY  C  C     0   0.345  23.5735    2.5554  -0.2256
 R3B  OBZ  O  O2    0  -0.466  24.6647    3.3323  -0.3496
 R3B  CCA  C  CH3   0  -0.438  24.7676    4.1810  -1.4750
 R3B  H31  H  HCH2  0   0.257  26.5586    1.2132  -1.2309
 R3B  H32  H  HCH2  0   0.229  24.8996    0.6411  -1.3380
 R3B  HCD  H  HCH2  0   0.204  19.8637    4.5358  -1.3981
 R3B  HBL  H  HCH2  0   0.224  18.6239    5.6399   0.4319
 R3B  HCE  H  HCH2  0   0.208  17.9375    4.1064   0.9314
 R3B  HCF  H  HCH2  0   0.206  17.4408    5.5123  -1.7319
 R3B  HBM  H  HCH2  0   0.223  16.2854    5.3513  -0.4210
 R3B  HCG  H  HCH2  0   0.224  15.8916    3.6546  -2.2251
 R3B  HBN  H  HCH2  0   0.208  16.2694    2.8936  -0.6915
 R3B  HBO  H  HCH2  0   0.234  17.5150    1.8256  -2.5360
 R3B  HCH  H  HCH2  0   0.205  18.2281    3.3636  -2.9858
 R3B  HBJ  H  HCH1  0   0.217  18.6511    1.9626  -0.3092
 R3B  HBI  H  HCH1  0   0.267  20.4827    2.4290  -2.6775
 R3B  HBE  H  HCH2  0   0.243  22.5423   -0.2415  -3.5665
 R3B  HCI  H  HCH2  0   0.279  21.9115    1.3794  -3.4927
 R3B  HCJ  H  HCH2  0   0.242  22.5739    0.7715  -5.7904
 R3B  HBD  H  HCH2  0   0.226  20.8608    1.1591  -5.6936
 R3B  HBC  H  HCH2  0   0.243  21.1295   -0.8982  -7.0327
 R3B  HCK  H  HCH2  0   0.225  22.0823   -1.6416  -5.7641
 R3B  HB1  H  HCH2  0   0.243  19.1453   -0.8119  -5.5832
 R3B  HB2  H  HCH2  0   0.250  19.7366   -2.4577  -5.6360
 R3B  HA   H  HCH1  0   0.316  19.0759   -1.6464  -3.3664
 R3B  HAK  H  HCH1  0   0.263  21.8726   -4.2729  -1.5694
 R3B  HAL  H  HCH2  0   0.254  22.2675   -1.9243   0.3281
 R3B  H35  H  HCH2  0   0.252  21.0272   -3.1568   0.4135
 R3B  HAM  H  HCH2  0   0.248  24.0296   -3.4978   0.8768
 R3B  H36  H  HCH2  0   0.255  22.7590   -3.5417   2.0719
 R3B  HAO  H  HCR6  0   0.274  20.8403   -5.3690   1.4933
 R3B  HAP  H  HCR6  0   0.242  24.8996   -5.5635   0.1895
 R3B  HAQ  H  HCR6  0   0.275  24.7133   -7.9810  -0.0888
 R3B  HAT  H  HCH3  0   0.256  23.1623  -11.2294  -0.0527
 R3B  H37  H  HCH3  0   0.225  23.8683   -9.9265  -1.0255
 R3B  H38  H  HCH3  0   0.225  24.3838  -10.1592   0.6579
 R3B  H4A  H  HCH3  0   0.257  18.5206   -8.0778   1.8474
 R3B  HAW  H  HCH3  0   0.225  19.4823   -6.8298   2.6588
 R3B  H39  H  HCH3  0   0.226  18.9527   -6.5935   0.9794
 R3B  HAI  H  HCR6  0   0.278  23.8312   -1.1279  -1.0762
 R3B  HAF  H  HCR6  0   0.247  23.7272   -5.0763  -2.7092
 R3B  HAE  H  HCR6  0   0.255  26.0696   -4.8194  -3.4722
 R3B  HAG  H  HCR6  0   0.260  27.3054   -2.7357  -3.0171
 R3B  H33  H  HCH2  0   0.256  25.2386   -0.7066   0.7716
 R3B  H34  H  HCH2  0   0.260  26.9563   -0.3971   0.6666
 R3B  HBX  H  HCH2  0   0.243  26.3581    0.9946   2.3530
 R3B  HBY  H  HCH2  0   0.218  26.4510    2.0894   0.9848
 R3B  HBW  H  HCH3  0   0.258  21.5332   -0.9003   3.6528
 R3B  HBU  H  HCH3  0   0.233  20.5359    0.3389   2.8649
 R3B  HBV  H  HCH3  0   0.230  20.8790   -1.1939   2.0366
 R3B  HBR  H  H     0   0.272  20.4909    0.3138   0.4221
 R3B  HBQ  H  H     0   0.278  22.4923    3.2239  -1.9700
 R3B  HCA  H  HCH3  0   0.261  25.7198    4.6975  -1.3841
 R3B  HCB  H  HCH3  0   0.229  24.7595    3.6174  -2.4116
 R3B  HCC  H  HCH3  0   0.231  23.9660    4.9233  -1.5024
 R3B  HBK  H  HCH2  0   0.235  20.2479    3.7986   0.1456

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
 R3B  CBC  CBD  single    1.522  0.020  1.522
 R3B  CBC  CB   single    1.522  0.020  1.522
 R3B  CBD  CBE  single    1.520  0.020  1.520
 R3B  CB   CA   single    1.527  0.020  1.527
 R3B  CBE  N    single    1.456  0.020  1.456
 R3B  CA   N    single    1.452  0.020  1.452
 R3B  CA   C    single    1.526  0.020  1.526
 R3B  N    CBG  single    1.357  0.020  1.357
 R3B  O    C    double    1.204  0.020  1.204
 R3B  CAE  CAG  aromatic  1.382  0.020  1.382
 R3B  CAE  CAF  aromatic  1.391  0.020  1.391
 R3B  C    OAX  single    1.323  0.020  1.323
 R3B  CAG  CAH  single    1.398  0.020  1.398
 R3B  CAF  CAJ  single    1.386  0.020  1.386
 R3B  CBO  CBN  single    1.526  0.020  1.526
 R3B  CBO  CBJ  single    1.531  0.020  1.531
 R3B  CBG  CBI  single    1.530  0.020  1.530
 R3B  CBG  OBH  double    1.223  0.020  1.223
 R3B  CAH  OAH  single    1.348  0.020  1.348
 R3B  CAH  CAI  aromatic  1.390  0.020  1.390
 R3B  OAX  CAK  single    1.443  0.020  1.443
 R3B  OAH  C3   single    1.420  0.020  1.420
 R3B  CBI  CBJ  single    1.541  0.020  1.541
 R3B  CBI  CBP  single    1.516  0.020  1.516
 R3B  CAJ  CAI  aromatic  1.394  0.020  1.394
 R3B  CAJ  CAK  single    1.506  0.020  1.506
 R3B  CCA  OBZ  single    1.413  0.020  1.413
 R3B  CBN  CBM  single    1.523  0.020  1.523
 R3B  CAK  CAL  single    1.522  0.020  1.522
 R3B  CBQ  CBP  aromatic  1.390  0.020  1.390
 R3B  CBQ  CBY  aromatic  1.392  0.020  1.392
 R3B  CBJ  CBK  single    1.531  0.020  1.531
 R3B  C3   C33  single    1.527  0.020  1.527
 R3B  CBP  CBR  aromatic  1.389  0.020  1.389
 R3B  CBM  CBL  single    1.524  0.020  1.524
 R3B  CAT  OAS  single    1.411  0.020  1.411
 R3B  OBZ  CBY  single    1.345  0.020  1.345
 R3B  CAQ  CAP  aromatic  1.396  0.020  1.396
 R3B  CAQ  CAR  aromatic  1.383  0.020  1.383
 R3B  CBK  CBL  single    1.525  0.020  1.525
 R3B  CBY  CBV  aromatic  1.398  0.020  1.398
 R3B  CAP  CAN  aromatic  1.382  0.020  1.382
 R3B  OAS  CAR  single    1.348  0.020  1.348
 R3B  CAR  CAU  aromatic  1.412  0.020  1.412
 R3B  CAL  CAM  single    1.528  0.020  1.528
 R3B  CBR  CBS  aromatic  1.393  0.020  1.393
 R3B  C33  CBW  single    1.525  0.020  1.525
 R3B  CAN  CAM  single    1.505  0.020  1.505
 R3B  CAN  CAO  aromatic  1.400  0.020  1.400
 R3B  CBV  CBS  aromatic  1.399  0.020  1.399
 R3B  CBV  OBW  single    1.355  0.020  1.355
 R3B  CAU  CAO  aromatic  1.384  0.020  1.384
 R3B  CAU  OAV  single    1.347  0.020  1.347
 R3B  CBS  OBT  single    1.347  0.020  1.347
 R3B  CBW  OBW  single    1.427  0.020  1.427
 R3B  OAV  CAW  single    1.411  0.020  1.411
 R3B  OBT  CBU  single    1.414  0.020  1.414
 R3B  C3   H31  single    0.970  0.020  1.090
 R3B  C3   H32  single    0.970  0.020  1.090
 R3B  CBK  HBK  single    0.970  0.020  1.090
 R3B  CBK  HCD  single    0.970  0.020  1.090
 R3B  CBL  HBL  single    0.970  0.020  1.090
 R3B  CBL  HCE  single    0.970  0.020  1.090
 R3B  CBM  HCF  single    0.970  0.020  1.090
 R3B  CBM  HBM  single    0.970  0.020  1.090
 R3B  CBN  HCG  single    0.970  0.020  1.090
 R3B  CBN  HBN  single    0.970  0.020  1.090
 R3B  CBO  HBO  single    0.970  0.020  1.090
 R3B  CBO  HCH  single    0.970  0.020  1.090
 R3B  CBJ  HBJ  single    0.970  0.020  1.090
 R3B  CBI  HBI  single    0.970  0.020  1.090
 R3B  CBE  HBE  single    0.970  0.020  1.090
 R3B  CBE  HCI  single    0.970  0.020  1.090
 R3B  CBD  HCJ  single    0.970  0.020  1.090
 R3B  CBD  HBD  single    0.970  0.020  1.090
 R3B  CBC  HBC  single    0.970  0.020  1.090
 R3B  CBC  HCK  single    0.970  0.020  1.090
 R3B  CB   HB1  single    0.970  0.020  1.090
 R3B  CB   HB2  single    0.970  0.020  1.090
 R3B  CA   HA   single    0.970  0.020  1.090
 R3B  CAK  HAK  single    0.970  0.020  1.090
 R3B  CAL  HAL  single    0.970  0.020  1.090
 R3B  CAL  H35  single    0.970  0.020  1.090
 R3B  CAM  HAM  single    0.970  0.020  1.090
 R3B  CAM  H36  single    0.970  0.020  1.090
 R3B  CAO  HAO  single    0.930  0.020  1.080
 R3B  CAP  HAP  single    0.930  0.020  1.080
 R3B  CAQ  HAQ  single    0.930  0.020  1.080
 R3B  CAT  HAT  single    0.970  0.020  1.090
 R3B  CAT  H37  single    0.970  0.020  1.090
 R3B  CAT  H38  single    0.970  0.020  1.090
 R3B  CAW  H4A  single    0.970  0.020  1.090
 R3B  CAW  HAW  single    0.970  0.020  1.090
 R3B  CAW  H39  single    0.970  0.020  1.090
 R3B  CAI  HAI  single    0.930  0.020  1.080
 R3B  CAF  HAF  single    0.930  0.020  1.080
 R3B  CAE  HAE  single    0.930  0.020  1.080
 R3B  CAG  HAG  single    0.930  0.020  1.080
 R3B  C33  H33  single    0.970  0.020  1.090
 R3B  C33  H34  single    0.970  0.020  1.090
 R3B  CBW  HBX  single    0.970  0.020  1.090
 R3B  CBW  HBY  single    0.970  0.020  1.090
 R3B  CBU  HBW  single    0.970  0.020  1.090
 R3B  CBU  HBU  single    0.970  0.020  1.090
 R3B  CBU  HBV  single    0.970  0.020  1.090
 R3B  CBR  HBR  single    0.930  0.020  1.080
 R3B  CBQ  HBQ  single    0.930  0.020  1.080
 R3B  CCA  HCA  single    0.970  0.020  1.090
 R3B  CCA  HCB  single    0.970  0.020  1.090
 R3B  CCA  HCC  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
 R3B  H32  C3   H31  107.29  3.000
 R3B  H32  C3   C33  112.71  3.000
 R3B  H31  C3   C33  109.40  3.000
 R3B  H32  C3   OAH  110.27  3.000
 R3B  H31  C3   OAH  104.75  3.000
 R3B  C33  C3   OAH  112.02  3.000
 R3B  HCD  CBK  HBK  106.45  3.000
 R3B  HCD  CBK  CBJ  109.19  3.000
 R3B  HBK  CBK  CBJ  110.45  3.000
 R3B  HCD  CBK  CBL  109.36  3.000
 R3B  HBK  CBK  CBL  109.53  3.000
 R3B  CBJ  CBK  CBL  111.71  3.000
 R3B  HCE  CBL  HBL  106.45  3.000
 R3B  HCE  CBL  CBM  109.37  3.000
 R3B  HBL  CBL  CBM  110.43  3.000
 R3B  HCE  CBL  CBK  108.99  3.000
 R3B  HBL  CBL  CBK  109.77  3.000
 R3B  CBM  CBL  CBK  111.69  3.000
 R3B  HBM  CBM  HCF  106.63  3.000
 R3B  HBM  CBM  CBN  110.56  3.000
 R3B  HCF  CBM  CBN  109.18  3.000
 R3B  HBM  CBM  CBL  110.47  3.000
 R3B  HCF  CBM  CBL  109.22  3.000
 R3B  CBN  CBM  CBL  110.67  3.000
 R3B  HBN  CBN  HCG  106.49  3.000
 R3B  HBN  CBN  CBO  109.17  3.000
 R3B  HCG  CBN  CBO  109.85  3.000
 R3B  HBN  CBN  CBM  109.39  3.000
 R3B  HCG  CBN  CBM  110.47  3.000
 R3B  CBO  CBN  CBM  111.35  3.000
 R3B  HCH  CBO  HBO  106.58  3.000
 R3B  HCH  CBO  CBJ  108.78  3.000
 R3B  HBO  CBO  CBJ  110.97  3.000
 R3B  HCH  CBO  CBN  109.10  3.000
 R3B  HBO  CBO  CBN  109.44  3.000
 R3B  CBJ  CBO  CBN  111.82  3.000
 R3B  HBJ  CBJ  CBI  108.38  3.000
 R3B  HBJ  CBJ  CBO  108.66  3.000
 R3B  CBI  CBJ  CBO  111.53  3.000
 R3B  HBJ  CBJ  CBK  107.81  3.000
 R3B  CBI  CBJ  CBK  111.12  3.000
 R3B  CBO  CBJ  CBK  109.23  3.000
 R3B  HBI  CBI  CBP  108.03  3.000
 R3B  HBI  CBI  CBG  109.53  3.000
 R3B  CBP  CBI  CBG  109.54  3.000
 R3B  HBI  CBI  CBJ  106.50  3.000
 R3B  CBP  CBI  CBJ  111.77  3.000
 R3B  CBG  CBI  CBJ  111.35  3.000
 R3B  N    CBG  OBH  121.34  3.000
 R3B  OBH  CBG  CBI  120.50  3.000
 R3B  N    CBG  CBI  118.17  3.000
 R3B  CA   N    CBE  114.87  3.000
 R3B  CA   N    CBG  119.08  3.000
 R3B  CBE  N    CBG  125.57  3.000
 R3B  HCI  CBE  HBE  105.94  3.000
 R3B  HCI  CBE  CBD  110.00  3.000
 R3B  HBE  CBE  CBD  109.88  3.000
 R3B  HCI  CBE  N    110.24  3.000
 R3B  HBE  CBE  N    109.13  3.000
 R3B  CBD  CBE  N    111.50  3.000
 R3B  HBD  CBD  HCJ  107.22  3.000
 R3B  HBD  CBD  CBC  109.98  3.000
 R3B  HCJ  CBD  CBC  110.99  3.000
 R3B  HBD  CBD  CBE  109.10  3.000
 R3B  HCJ  CBD  CBE  108.73  3.000
 R3B  CBC  CBD  CBE  110.74  3.000
 R3B  HCK  CBC  HBC  106.56  3.000
 R3B  HCK  CBC  CB   110.16  3.000
 R3B  HBC  CBC  CB   109.92  3.000
 R3B  HCK  CBC  CBD  109.63  3.000
 R3B  HBC  CBC  CBD  110.59  3.000
 R3B  CB   CBC  CBD  109.93  3.000
 R3B  HB2  CB   HB1  106.57  3.000
 R3B  HB2  CB   CA   109.48  3.000
 R3B  HB1  CB   CA   107.54  3.000
 R3B  HB2  CB   CBC  111.29  3.000
 R3B  HB1  CB   CBC  109.49  3.000
 R3B  CA   CB   CBC  112.24  3.000
 R3B  HA   CA   C    105.16  3.000
 R3B  HA   CA   CB   108.42  3.000
 R3B  C    CA   CB   112.13  3.000
 R3B  HA   CA   N    107.53  3.000
 R3B  C    CA   N    112.42  3.000
 R3B  CB   CA   N    110.84  3.000
 R3B  OAX  C    O    124.39  3.000
 R3B  OAX  C    CA   111.78  3.000
 R3B  O    C    CA   123.75  3.000
 R3B  CAK  OAX  C    118.95  3.000
 R3B  HAK  CAK  CAJ  109.40  3.000
 R3B  HAK  CAK  CAL  109.57  3.000
 R3B  CAJ  CAK  CAL  113.77  3.000
 R3B  HAK  CAK  OAX  109.33  3.000
 R3B  CAL  CAK  OAX  105.18  3.000
 R3B  CAJ  CAK  OAX  109.45  3.000
 R3B  H35  CAL  HAL  106.45  3.000
 R3B  H35  CAL  CAM  110.03  3.000
 R3B  HAL  CAL  CAM  108.16  3.000
 R3B  H35  CAL  CAK  108.40  3.000
 R3B  HAL  CAL  CAK  109.29  3.000
 R3B  CAM  CAL  CAK  114.23  3.000
 R3B  H36  CAM  HAM  105.92  3.000
 R3B  H36  CAM  CAN  109.72  3.000
 R3B  HAM  CAM  CAN  109.28  3.000
 R3B  H36  CAM  CAL  107.24  3.000
 R3B  HAM  CAM  CAL  109.55  3.000
 R3B  CAN  CAM  CAL  114.75  3.000
 R3B  CAP  CAN  CAO  118.44  3.000
 R3B  CAO  CAN  CAM  120.22  3.000
 R3B  CAP  CAN  CAM  121.34  3.000
 R3B  HAO  CAO  CAU  120.00  3.000
 R3B  HAO  CAO  CAN  118.68  3.000
 R3B  CAU  CAO  CAN  121.32  3.000
 R3B  HAP  CAP  CAQ  118.99  3.000
 R3B  HAP  CAP  CAN  120.01  3.000
 R3B  CAQ  CAP  CAN  121.00  3.000
 R3B  HAQ  CAQ  CAR  120.68  3.000
 R3B  HAQ  CAQ  CAP  118.75  3.000
 R3B  CAR  CAQ  CAP  120.57  3.000
 R3B  CAU  CAR  OAS  115.78  3.000
 R3B  CAU  CAR  CAQ  119.02  3.000
 R3B  OAS  CAR  CAQ  125.20  3.000
 R3B  CAT  OAS  CAR  118.03  3.000
 R3B  H38  CAT  H37  108.55  3.000
 R3B  H38  CAT  HAT  108.72  3.000
 R3B  H37  CAT  HAT  108.72  3.000
 R3B  H38  CAT  OAS  112.10  3.000
 R3B  H37  CAT  OAS  112.07  3.000
 R3B  HAT  CAT  OAS  106.58  3.000
 R3B  OAV  CAU  CAR  115.45  3.000
 R3B  OAV  CAU  CAO  124.91  3.000
 R3B  CAR  CAU  CAO  119.64  3.000
 R3B  CAW  OAV  CAU  118.26  3.000
 R3B  H39  CAW  HAW  108.65  3.000
 R3B  H39  CAW  H4A  108.75  3.000
 R3B  HAW  CAW  H4A  108.70  3.000
 R3B  H39  CAW  OAV  112.07  3.000
 R3B  HAW  CAW  OAV  112.05  3.000
 R3B  H4A  CAW  OAV  106.51  3.000
 R3B  CAF  CAJ  CAI  120.14  3.000
 R3B  CAI  CAJ  CAK  119.44  3.000
 R3B  CAF  CAJ  CAK  120.40  3.000
 R3B  HAI  CAI  CAH  120.91  3.000
 R3B  HAI  CAI  CAJ  118.92  3.000
 R3B  CAH  CAI  CAJ  120.17  3.000
 R3B  HAF  CAF  CAE  120.29  3.000
 R3B  HAF  CAF  CAJ  120.14  3.000
 R3B  CAE  CAF  CAJ  119.57  3.000
 R3B  HAE  CAE  CAG  119.39  3.000
 R3B  HAE  CAE  CAF  119.94  3.000
 R3B  CAG  CAE  CAF  120.67  3.000
 R3B  HAG  CAG  CAH  119.44  3.000
 R3B  HAG  CAG  CAE  120.63  3.000
 R3B  CAH  CAG  CAE  119.93  3.000
 R3B  OAH  CAH  CAG  116.04  3.000
 R3B  OAH  CAH  CAI  124.45  3.000
 R3B  CAG  CAH  CAI  119.51  3.000
 R3B  CAH  OAH  C3   119.79  3.000
 R3B  H34  C33  H33  106.16  3.000
 R3B  H34  C33  CBW  105.73  3.000
 R3B  H33  C33  CBW  110.10  3.000
 R3B  H34  C33  C3   107.03  3.000
 R3B  H33  C33  C3   112.04  3.000
 R3B  CBW  C33  C3   115.15  3.000
 R3B  HBY  CBW  HBX  106.93  3.000
 R3B  HBY  CBW  OBW  110.53  3.000
 R3B  HBX  CBW  OBW  103.89  3.000
 R3B  HBY  CBW  C33  109.83  3.000
 R3B  HBX  CBW  C33  108.26  3.000
 R3B  OBW  CBW  C33  116.79  3.000
 R3B  CBV  OBW  CBW  120.48  3.000
 R3B  CBY  CBV  CBS  119.16  3.000
 R3B  CBS  CBV  OBW  118.47  3.000
 R3B  CBY  CBV  OBW  122.19  3.000
 R3B  CBR  CBS  OBT  123.87  3.000
 R3B  OBT  CBS  CBV  115.78  3.000
 R3B  CBR  CBS  CBV  120.35  3.000
 R3B  CBU  OBT  CBS  118.30  3.000
 R3B  HBV  CBU  HBU  108.68  3.000
 R3B  HBV  CBU  HBW  108.41  3.000
 R3B  HBU  CBU  HBW  108.98  3.000
 R3B  HBV  CBU  OBT  112.54  3.000
 R3B  HBU  CBU  OBT  111.66  3.000
 R3B  HBW  CBU  OBT  106.45  3.000
 R3B  HBR  CBR  CBP  119.65  3.000
 R3B  HBR  CBR  CBS  120.32  3.000
 R3B  CBP  CBR  CBS  120.03  3.000
 R3B  CBQ  CBP  CBR  119.98  3.000
 R3B  CBR  CBP  CBI  120.25  3.000
 R3B  CBQ  CBP  CBI  119.69  3.000
 R3B  HBQ  CBQ  CBY  120.92  3.000
 R3B  HBQ  CBQ  CBP  118.83  3.000
 R3B  CBY  CBQ  CBP  120.22  3.000
 R3B  OBZ  CBY  CBQ  124.28  3.000
 R3B  OBZ  CBY  CBV  115.52  3.000
 R3B  CBQ  CBY  CBV  120.20  3.000
 R3B  CCA  OBZ  CBY  118.64  3.000
 R3B  HCC  CCA  HCB  108.86  3.000
 R3B  HCC  CCA  HCA  108.77  3.000
 R3B  HCB  CCA  HCA  108.86  3.000
 R3B  HCC  CCA  OBZ  111.99  3.000
 R3B  HCB  CCA  OBZ  111.85  3.000
 R3B  HCA  CCA  OBZ  106.41  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
 R3B  CONST_01  CAR  CAQ  CAP  CAN     0.00   0.0  0
 R3B  CONST_02  CAR  CAU  CAO  CAN     0.00   0.0  0
 R3B  CONST_03  CAQ  CAP  CAN  CAO     0.00   0.0  0
 R3B  CONST_04  CAQ  CAR  CAU  CAO     0.00   0.0  0
 R3B  CONST_05  CAU  CAR  CAQ  CAP     0.00   0.0  0
 R3B  CONST_06  CAU  CAO  CAN  CAP     0.00   0.0  0
 R3B  CONST_07  CAG  CAE  CAF  CAJ     0.00   0.0  0
 R3B  CONST_08  CAG  CAH  CAI  CAJ     0.00   0.0  0
 R3B  CONST_09  CAE  CAG  CAH  CAI     0.00   0.0  0
 R3B  CONST_10  CAE  CAF  CAJ  CAI     0.00   0.0  0
 R3B  CONST_11  CAH  CAG  CAE  CAF     0.00   0.0  0
 R3B  CONST_12  CAH  CAI  CAJ  CAF     0.00   0.0  0
 R3B  CONST_13  CBP  CBQ  CBY  CBV     0.00   0.0  0
 R3B  CONST_14  CBP  CBR  CBS  CBV     0.00   0.0  0
 R3B  CONST_15  CBQ  CBP  CBR  CBS     0.00   0.0  0
 R3B  CONST_16  CBQ  CBY  CBV  CBS     0.00   0.0  0
 R3B  CONST_17  CBY  CBQ  CBP  CBR     0.00   0.0  0
 R3B  CONST_18  CBY  CBV  CBS  CBR     0.00   0.0  0
 R3B  CONST_19  CBE  N    CBG  CBI     0.00   0.0  0
 R3B  CONST_20  CA   N    CBG  CBI   180.00   0.0  0
 R3B  CONST_21  CAQ  CAP  CAN  CAM   180.00   0.0  0
 R3B  CONST_22  CAU  CAO  CAN  CAM   180.00   0.0  0
 R3B  CONST_23  OAV  CAU  CAO  CAN   180.00   0.0  0
 R3B  CONST_24  OAS  CAR  CAU  CAO   180.00   0.0  0
 R3B  CONST_25  OAS  CAR  CAQ  CAP   180.00   0.0  0
 R3B  CONST_26  OAV  CAU  CAR  CAQ   180.00   0.0  0
 R3B  CONST_27  OBZ  CBY  CBV  OBW     0.00   0.0  0
 R3B  CONST_28  OBT  CBS  CBV  OBW     0.00   0.0  0
 R3B  CONST_29  OBZ  CBY  CBV  CBS   180.00   0.0  0
 R3B  CONST_30  CBP  CBR  CBS  OBT   180.00   0.0  0
 R3B  CONST_31  CBY  CBV  CBS  OBT   180.00   0.0  0
 R3B  CONST_32  OBZ  CBY  CBQ  CBP   180.00   0.0  0
 R3B  CONST_33  CBE  N    CBG  OBH   180.00   0.0  0
 R3B  CONST_34  CA   N    CBG  OBH     0.00   0.0  0
 R3B  CONST_35  HBQ  CBQ  CBP  CBI     0.00   0.0  0
 R3B  CONST_36  HBR  CBR  CBP  CBI     0.00   0.0  0
 R3B  CONST_37  HAF  CAF  CAJ  CAK     0.00   0.0  0
 R3B  CONST_38  HAI  CAI  CAJ  CAK     0.00   0.0  0
 R3B  CONST_39  HAQ  CAQ  CAP  CAN   180.00   0.0  0
 R3B  CONST_40  HAP  CAP  CAN  CAO   180.00   0.0  0
 R3B  CONST_41  HAO  CAO  CAN  CAP   180.00   0.0  0
 R3B  CONST_42  HAE  CAE  CAF  CAJ   180.00   0.0  0
 R3B  CONST_43  HAG  CAG  CAH  CAI   180.00   0.0  0
 R3B  Var_01    CAG  CAH  OAH  C3   -173.80  30.0  1
 R3B  Var_02    OBW  CBW  C33  C3     87.39  30.0  1
 R3B  Var_03    CBN  CBM  CBL  CBK    54.78  30.0  1
 R3B  Var_04    CBO  CBN  CBM  CBL   -54.87  30.0  1
 R3B  Var_05    CBJ  CBO  CBN  CBM    56.69  30.0  1
 R3B  Var_06    CBJ  CBK  CBL  CBM   -56.24  30.0  1
 R3B  Var_07    CBD  CBE  N    CBG  -132.63  30.0  3
 R3B  Var_08    CBC  CBD  CBE  N     -54.88  30.0  1
 R3B  Var_09    CB   CBC  CBD  CBE    54.36  30.0  1
 R3B  Var_10    CA   CB   CBC  CBD   -53.74  30.0  1
 R3B  Var_11    C33  C3   OAH  CAH    76.80  30.0  1
 R3B  Var_12    CBW  C33  C3   OAH   161.31  30.0  1
 R3B  Var_13    CBY  CBV  OBW  CBW   -65.83  30.0  1
 R3B  Var_14    CAN  CAM  CAL  CAK   -55.75  30.0  3
 R3B  Var_15    CAP  CAN  CAM  CAL   117.45  30.0  1
 R3B  Var_16    CAU  CAR  OAS  CAT  -179.55  30.0  2
 R3B  Var_17    CBR  CBS  OBT  CBU   -16.50  30.0  1
 R3B  Var_18    HAT  CAT  OAS  CAR   179.97  30.0  3
 R3B  Var_19    H4A  CAW  OAV  CAU   179.70  30.0  3
 R3B  Var_20    HBW  CBU  OBT  CBS  -172.46  30.0  3
 R3B  Var_21    HCA  CCA  OBZ  CBY  -179.09  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
 R3B  chir_01  CBJ  CBO  CBI  CBK  negativ
 R3B  chir_02  CBI  CBP  CBJ  CBG  positiv
 R3B  chir_03  CA   N    C    CB   positiv
 R3B  chir_04  CAK  OAX  CAL  CAJ  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
 R3B  plan-1  CAK  0.020
 R3B  plan-1  CAJ  0.020
 R3B  plan-1  CAI  0.020
 R3B  plan-1  CAF  0.020
 R3B  plan-1  CAE  0.020
 R3B  plan-1  CAG  0.020
 R3B  plan-1  CAH  0.020
 R3B  plan-1  OAH  0.020
 R3B  plan-1  HAI  0.020
 R3B  plan-1  HAF  0.020
 R3B  plan-1  HAE  0.020
 R3B  plan-1  HAG  0.020
 R3B  plan-2  CBI  0.020
 R3B  plan-2  OBW  0.020
 R3B  plan-2  CBV  0.020
 R3B  plan-2  CBS  0.020
 R3B  plan-2  OBT  0.020
 R3B  plan-2  CBR  0.020
 R3B  plan-2  CBP  0.020
 R3B  plan-2  CBQ  0.020
 R3B  plan-2  CBY  0.020
 R3B  plan-2  OBZ  0.020
 R3B  plan-2  HBR  0.020
 R3B  plan-2  HBQ  0.020
 R3B  plan-3  CBI  0.020
 R3B  plan-3  CBG  0.020
 R3B  plan-3  OBH  0.020
 R3B  plan-3  N    0.020
 R3B  plan-3  CBE  0.020
 R3B  plan-3  CA   0.020
 R3B  plan-4  CAM  0.020
 R3B  plan-4  CAN  0.020
 R3B  plan-4  CAO  0.020
 R3B  plan-4  CAP  0.020
 R3B  plan-4  CAQ  0.020
 R3B  plan-4  CAR  0.020
 R3B  plan-4  OAS  0.020
 R3B  plan-4  CAU  0.020
 R3B  plan-4  OAV  0.020
 R3B  plan-4  HAO  0.020
 R3B  plan-4  HAP  0.020
 R3B  plan-4  HAQ  0.020
 R3B  plan-5  CA   0.020
 R3B  plan-5  C    0.020
 R3B  plan-5  O    0.020
 R3B  plan-5  OAX  0.020

