# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 21:12:56 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1S)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(OCCN2C[C@H]([C@H](O)CO)[C@H]3CCC[C@H](N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C2=O)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
 3JR  3JR  (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1S)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one  ligand  71  39  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3JR
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
 3JR  CAB  C   CH3   0  -0.438   5.6382  -1.2906  -3.4186
 3JR  OAY  O   O2    0  -0.463   6.3302  -1.8295  -2.3108
 3JR  CBF  C   CR6   0   0.328   6.0447  -1.3507  -1.0874
 3JR  CAM  C   CR16  0  -0.487   5.1054  -0.3709  -0.8291
 3JR  CBE  C   CR6   0   0.291   6.7761  -1.9230  -0.0232
 3JR  OAX  O   O2    0  -0.469   7.6687  -2.8764  -0.3702
 3JR  CAA  C   CH3   0  -0.435   8.3989  -3.4966   0.6656
 3JR  CAK  C   CR16  0  -0.372   6.5355  -1.4800   1.2610
 3JR  CAJ  C   CR16  0  -0.398   5.5880  -0.4854   1.5266
 3JR  CBD  C   CR6   0   0.397   4.8723   0.0661   0.4813
 3JR  OAZ  O   O2    0  -0.478   3.9340   1.0298   0.6121
 3JR  CAR  C   CH2   0  -0.182   3.5093   1.3879   1.9117
 3JR  CAV  C   CH2   0  -0.364   2.3014   2.2931   1.7738
 3JR  NBL  N   NT    0  -0.447   1.1981   1.6746   1.0467
 3JR  C    C   C     0   0.593   0.4971   0.7235   1.7063
 3JR  O    O   O     0  -0.486   0.6968   0.4734   2.8864
 3JR  CAU  C   CH2   0  -0.355   1.1317   1.8992  -0.3967
 3JR  CBJ  C   CH1   0  -0.287  -0.2007   2.3790  -0.9735
 3JR  CBH  C   CH1   0   0.044  -0.7587   3.6549  -0.3241
 3JR  OAG  O   OH1   0  -0.654  -1.8980   4.1093  -1.0223
 3JR  CAP  C   CH2   0  -0.176   0.2789   4.7641  -0.2268
 3JR  OAF  O   OH1   0  -0.667  -0.3301   5.8980   0.3419
 3JR  CBK  C   CH1   0  -0.096  -1.2649   1.2738  -1.0384
 3JR  CAT  C   CH2   0  -0.465  -0.8902   0.1175  -1.9943
 3JR  CAQ  C   CH2   0  -0.437  -0.7583  -1.2288  -1.2927
 3JR  CB   C   CH2   0  -0.480   0.0764  -1.1021  -0.0306
 3JR  CA   C   CH1   0  -0.233  -0.5516  -0.0829   0.9488
 3JR  N    N   N     0  -0.586  -1.5385   0.7862   0.3155
 3JR  SBN  S   S     0   1.376  -3.0673   0.8091   0.9180
 3JR  OAD  O   OS    0  -0.635  -2.9759   0.6037   2.3523
 3JR  OAE  O   OS    0  -0.625  -3.7417   1.9801   0.3932
 3JR  CBG  C   CR6   0  -0.183  -3.8721  -0.6161   0.2194
 3JR  CAN  C   CR16  0  -0.206  -3.8533  -1.8137   0.9167
 3JR  CBB  C   CR6   0  -0.028  -4.3914  -2.9327   0.3004
 3JR  CLA  CL  CL    0  -0.088  -4.3849  -4.4398   1.1372
 3JR  CAL  C   CR16  0  -0.156  -4.9367  -2.8715  -0.9719
 3JR  CBC  C   CR6   0  -0.030  -4.9467  -1.6507  -1.6296
 3JR  CLB  CL  CL    0  -0.088  -5.6326  -1.5561  -3.2085
 3JR  CAO  C   CR16  0  -0.203  -4.4236  -0.5079  -1.0491
 3JR  H1   H   HCH3  0   0.228   4.5593  -1.4502  -3.3438
 3JR  H2   H   HCH3  0   0.229   5.8279  -0.2206  -3.5370
 3JR  H3   H   HCH3  0   0.262   6.0090  -1.8120  -4.2976
 3JR  H4   H   HCR6  0   0.284   4.5300   0.0764  -1.6290
 3JR  H5   H   HCH3  0   0.257   9.0460  -4.2317   0.1931
 3JR  H6   H   HCH3  0   0.224   9.0212  -2.7840   1.2143
 3JR  H7   H   HCH3  0   0.224   7.7452  -4.0083   1.3777
 3JR  H8   H   HCR6  0   0.282   7.0822  -1.8948   2.0969
 3JR  H9   H   HCR6  0   0.276   5.4460  -0.1684   2.5502
 3JR  H10  H   HCH2  0   0.234   3.2537   0.4975   2.4925
 3JR  H11  H   HCH2  0   0.236   4.2960   1.9256   2.4533
 3JR  H12  H   HCH2  0   0.273   1.9746   2.5878   2.7706
 3JR  H13  H   HCH2  0   0.263   2.5837   3.2076   1.2531
 3JR  H14  H   HCH2  0   0.283   1.8904   2.6428  -0.6282
 3JR  H15  H   HCH2  0   0.266   1.4537   1.0108  -0.9434
 3JR  H16  H   HCH1  0   0.263   0.0341   2.6226  -2.0183
 3JR  H17  H   HCH1  0   0.228  -1.1079   3.4202   0.6863
 3JR  H18  H   HOH1  0   0.440  -1.6219   4.3901  -1.9021
 3JR  H19  H   HCH2  0   0.207   1.1239   4.4307   0.3832
 3JR  H20  H   HCH2  0   0.195   0.6800   4.9766  -1.2303
 3JR  H21  H   HOH1  0   0.455   0.3501   6.5648   0.4710
 3JR  H22  H   HCH1  0   0.295  -2.1733   1.7447  -1.4052
 3JR  H23  H   HCH2  0   0.258  -1.6379   0.0497  -2.7856
 3JR  H24  H   HCH2  0   0.248   0.0537   0.3495  -2.4932
 3JR  H25  H   HCH2  0   0.227  -1.7416  -1.6383  -1.0505
 3JR  H26  H   HCH2  0   0.259  -0.2929  -1.9470  -1.9690
 3JR  H27  H   HCH2  0   0.278   0.1474  -2.0608   0.4826
 3JR  H28  H   HCH2  0   0.245   1.1008  -0.8312  -0.2942
 3JR  H29  H   HCH1  0   0.306  -1.0544  -0.6543   1.7257
 3JR  H30  H   HCR6  0   0.313  -3.4387  -1.8844   1.9125
 3JR  H31  H   HCR6  0   0.316  -5.3497  -3.7545  -1.4392
 3JR  H32  H   HCR6  0   0.315  -4.4549   0.4355  -1.5771

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
 3JR  OAG  CBH  single    1.411  0.020  1.411
 3JR  OAF  CAP  single    1.407  0.020  1.407
 3JR  CAP  CBH  single    1.522  0.020  1.522
 3JR  CLB  CBC  single    1.724  0.020  1.724
 3JR  CBH  CBJ  single    1.537  0.020  1.537
 3JR  CAL  CBC  aromatic  1.387  0.020  1.387
 3JR  CAL  CBB  aromatic  1.386  0.020  1.386
 3JR  CAR  CAV  single    1.516  0.020  1.516
 3JR  CAR  OAZ  single    1.413  0.020  1.413
 3JR  CLA  CBB  single    1.724  0.020  1.724
 3JR  CBC  CAO  aromatic  1.384  0.020  1.384
 3JR  CAU  CBJ  single    1.529  0.020  1.529
 3JR  CAU  NBL  single    1.462  0.020  1.462
 3JR  CBB  CAN  aromatic  1.386  0.020  1.386
 3JR  CAV  NBL  single    1.459  0.020  1.459
 3JR  CBJ  CBK  single    1.536  0.020  1.536
 3JR  OAZ  CBD  single    1.351  0.020  1.351
 3JR  CAO  CBG  aromatic  1.387  0.020  1.387
 3JR  NBL  C    single    1.353  0.020  1.353
 3JR  CAJ  CBD  aromatic  1.382  0.020  1.382
 3JR  CAJ  CAK  aromatic  1.399  0.020  1.399
 3JR  CBD  CAM  aromatic  1.401  0.020  1.401
 3JR  CAN  CBG  aromatic  1.386  0.020  1.386
 3JR  CBG  SBN  single    1.780  0.020  1.780
 3JR  CBK  N    single    1.465  0.020  1.465
 3JR  CBK  CAT  single    1.546  0.020  1.546
 3JR  CAK  CBE  aromatic  1.380  0.020  1.380
 3JR  CAM  CBF  aromatic  1.382  0.020  1.382
 3JR  C    O    double    1.223  0.020  1.223
 3JR  C    CA   single    1.524  0.020  1.524
 3JR  N    SBN  single    1.643  0.020  1.643
 3JR  N    CA   single    1.460  0.020  1.460
 3JR  CBE  CBF  aromatic  1.412  0.020  1.412
 3JR  CBE  OAX  single    1.351  0.020  1.351
 3JR  CAT  CAQ  single    1.524  0.020  1.524
 3JR  CBF  OAY  single    1.344  0.020  1.344
 3JR  SBN  OAE  double    1.450  0.020  1.450
 3JR  SBN  OAD  double    1.452  0.020  1.452
 3JR  CAA  OAX  single    1.411  0.020  1.411
 3JR  CA   CB   single    1.547  0.020  1.547
 3JR  CAQ  CB   single    1.518  0.020  1.518
 3JR  OAY  CAB  single    1.413  0.020  1.413
 3JR  CAB  H1   single    0.970  0.020  1.090
 3JR  CAB  H2   single    0.970  0.020  1.090
 3JR  CAB  H3   single    0.970  0.020  1.090
 3JR  CAM  H4   single    0.930  0.020  1.080
 3JR  CAA  H5   single    0.970  0.020  1.090
 3JR  CAA  H6   single    0.970  0.020  1.090
 3JR  CAA  H7   single    0.970  0.020  1.090
 3JR  CAK  H8   single    0.930  0.020  1.080
 3JR  CAJ  H9   single    0.930  0.020  1.080
 3JR  CAR  H10  single    0.970  0.020  1.090
 3JR  CAR  H11  single    0.970  0.020  1.090
 3JR  CAV  H12  single    0.970  0.020  1.090
 3JR  CAV  H13  single    0.970  0.020  1.090
 3JR  CAU  H14  single    0.970  0.020  1.090
 3JR  CAU  H15  single    0.970  0.020  1.090
 3JR  CBJ  H16  single    0.970  0.020  1.090
 3JR  CBH  H17  single    0.970  0.020  1.090
 3JR  OAG  H18  single    0.850  0.020  0.980
 3JR  CAP  H19  single    0.970  0.020  1.090
 3JR  CAP  H20  single    0.970  0.020  1.090
 3JR  OAF  H21  single    0.850  0.020  0.980
 3JR  CBK  H22  single    0.970  0.020  1.090
 3JR  CAT  H23  single    0.970  0.020  1.090
 3JR  CAT  H24  single    0.970  0.020  1.090
 3JR  CAQ  H25  single    0.970  0.020  1.090
 3JR  CAQ  H26  single    0.970  0.020  1.090
 3JR  CB   H27  single    0.970  0.020  1.090
 3JR  CB   H28  single    0.970  0.020  1.090
 3JR  CA   H29  single    0.970  0.020  1.090
 3JR  CAN  H30  single    0.930  0.020  1.080
 3JR  CAL  H31  single    0.930  0.020  1.080
 3JR  CAO  H32  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
 3JR  H3   CAB  H2   108.83  3.000
 3JR  H3   CAB  H1   108.77  3.000
 3JR  H2   CAB  H1   108.76  3.000
 3JR  H3   CAB  OAY  106.50  3.000
 3JR  H2   CAB  OAY  111.92  3.000
 3JR  H1   CAB  OAY  111.96  3.000
 3JR  CBF  OAY  CAB  118.27  3.000
 3JR  CBE  CBF  CAM  119.90  3.000
 3JR  CBE  CBF  OAY  115.55  3.000
 3JR  CAM  CBF  OAY  124.55  3.000
 3JR  H4   CAM  CBD  118.29  3.000
 3JR  H4   CAM  CBF  121.09  3.000
 3JR  CBD  CAM  CBF  120.61  3.000
 3JR  CAK  CBE  OAX  125.51  3.000
 3JR  OAX  CBE  CBF  115.75  3.000
 3JR  CAK  CBE  CBF  118.74  3.000
 3JR  CAA  OAX  CBE  117.61  3.000
 3JR  H7   CAA  H6   108.56  3.000
 3JR  H7   CAA  H5   108.80  3.000
 3JR  H6   CAA  H5   108.65  3.000
 3JR  H7   CAA  OAX  111.98  3.000
 3JR  H6   CAA  OAX  112.11  3.000
 3JR  H5   CAA  OAX  106.63  3.000
 3JR  H8   CAK  CAJ  117.92  3.000
 3JR  H8   CAK  CBE  120.54  3.000
 3JR  CAJ  CAK  CBE  121.54  3.000
 3JR  H9   CAJ  CBD  122.10  3.000
 3JR  H9   CAJ  CAK  118.50  3.000
 3JR  CBD  CAJ  CAK  119.40  3.000
 3JR  OAZ  CBD  CAJ  124.82  3.000
 3JR  CAJ  CBD  CAM  119.80  3.000
 3JR  OAZ  CBD  CAM  115.38  3.000
 3JR  CAR  OAZ  CBD  118.58  3.000
 3JR  H11  CAR  H10  107.75  3.000
 3JR  H11  CAR  CAV  108.90  3.000
 3JR  H10  CAR  CAV  110.38  3.000
 3JR  H11  CAR  OAZ  111.29  3.000
 3JR  H10  CAR  OAZ  110.63  3.000
 3JR  CAV  CAR  OAZ  107.88  3.000
 3JR  H13  CAV  H12  106.73  3.000
 3JR  H13  CAV  NBL  108.28  3.000
 3JR  H12  CAV  NBL  110.11  3.000
 3JR  H13  CAV  CAR  109.77  3.000
 3JR  H12  CAV  CAR  108.50  3.000
 3JR  NBL  CAV  CAR  113.26  3.000
 3JR  CAU  NBL  C    124.44  3.000
 3JR  C    NBL  CAV  116.54  3.000
 3JR  CAU  NBL  CAV  117.46  3.000
 3JR  CA   C    O    118.93  3.000
 3JR  CA   C    NBL  119.08  3.000
 3JR  O    C    NBL  121.98  3.000
 3JR  H15  CAU  H14  104.14  3.000
 3JR  H15  CAU  CBJ  108.88  3.000
 3JR  H14  CAU  CBJ  108.25  3.000
 3JR  H15  CAU  NBL  110.85  3.000
 3JR  H14  CAU  NBL  106.47  3.000
 3JR  CBJ  CAU  NBL  117.39  3.000
 3JR  H16  CBJ  CBK  105.52  3.000
 3JR  H16  CBJ  CBH  107.19  3.000
 3JR  CBK  CBJ  CBH  111.34  3.000
 3JR  H16  CBJ  CAU  104.01  3.000
 3JR  CBK  CBJ  CAU  113.20  3.000
 3JR  CBH  CBJ  CAU  114.68  3.000
 3JR  H17  CBH  CAP  108.35  3.000
 3JR  H17  CBH  OAG  105.56  3.000
 3JR  CAP  CBH  OAG  110.33  3.000
 3JR  H17  CBH  CBJ  109.14  3.000
 3JR  CAP  CBH  CBJ  112.62  3.000
 3JR  OAG  CBH  CBJ  110.57  3.000
 3JR  H18  OAG  CBH  108.31  3.000
 3JR  H20  CAP  H19  106.59  3.000
 3JR  H20  CAP  OAF  111.74  3.000
 3JR  H19  CAP  OAF  110.76  3.000
 3JR  H20  CAP  CBH  109.31  3.000
 3JR  H19  CAP  CBH  109.89  3.000
 3JR  OAF  CAP  CBH  108.54  3.000
 3JR  H21  OAF  CAP  107.88  3.000
 3JR  H22  CBK  N    107.46  3.000
 3JR  H22  CBK  CAT  108.53  3.000
 3JR  N    CBK  CAT  111.58  3.000
 3JR  H22  CBK  CBJ  106.36  3.000
 3JR  CAT  CBK  CBJ  113.35  3.000
 3JR  N    CBK  CBJ  109.27  3.000
 3JR  H24  CAT  H23  105.91  3.000
 3JR  H24  CAT  CAQ  108.85  3.000
 3JR  H23  CAT  CAQ  109.78  3.000
 3JR  H24  CAT  CBK  109.44  3.000
 3JR  H23  CAT  CBK  109.20  3.000
 3JR  CAQ  CAT  CBK  113.39  3.000
 3JR  H26  CAQ  H25  105.95  3.000
 3JR  H26  CAQ  CB   109.62  3.000
 3JR  H25  CAQ  CB   109.99  3.000
 3JR  H26  CAQ  CAT  109.46  3.000
 3JR  H25  CAQ  CAT  110.81  3.000
 3JR  CB   CAQ  CAT  110.89  3.000
 3JR  H28  CB   H27  105.71  3.000
 3JR  H28  CB   CA   111.73  3.000
 3JR  H27  CB   CA   107.93  3.000
 3JR  H28  CB   CAQ  109.62  3.000
 3JR  H27  CB   CAQ  110.72  3.000
 3JR  CA   CB   CAQ  110.98  3.000
 3JR  H29  CA   N    108.07  3.000
 3JR  H29  CA   CB   107.09  3.000
 3JR  N    CA   CB   113.08  3.000
 3JR  H29  CA   C    103.95  3.000
 3JR  CB   CA   C    112.57  3.000
 3JR  N    CA   C    111.46  3.000
 3JR  SBN  N    CA   118.57  3.000
 3JR  CA   N    CBK  118.22  3.000
 3JR  SBN  N    CBK  120.53  3.000
 3JR  CBG  SBN  OAE  107.12  3.000
 3JR  OAE  SBN  OAD  120.08  3.000
 3JR  CBG  SBN  OAD  107.64  3.000
 3JR  OAD  SBN  N    107.56  3.000
 3JR  OAE  SBN  N    108.14  3.000
 3JR  CBG  SBN  N    105.40  3.000
 3JR  CAO  CBG  CAN  122.20  3.000
 3JR  CAN  CBG  SBN  119.23  3.000
 3JR  CAO  CBG  SBN  118.44  3.000
 3JR  H30  CAN  CBB  120.38  3.000
 3JR  H30  CAN  CBG  121.68  3.000
 3JR  CBB  CAN  CBG  117.94  3.000
 3JR  CAL  CBB  CLA  119.07  3.000
 3JR  CLA  CBB  CAN  119.24  3.000
 3JR  CAL  CBB  CAN  121.69  3.000
 3JR  H31  CAL  CBC  120.76  3.000
 3JR  H31  CAL  CBB  120.74  3.000
 3JR  CBC  CAL  CBB  118.50  3.000
 3JR  CAO  CBC  CLB  119.27  3.000
 3JR  CAO  CBC  CAL  121.68  3.000
 3JR  CLB  CBC  CAL  119.05  3.000
 3JR  H32  CAO  CBC  120.30  3.000
 3JR  H32  CAO  CBG  121.73  3.000
 3JR  CBC  CAO  CBG  117.98  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
 3JR  CONST_01  CAJ  CBD  CAM  CBF     0.00   0.0  0
 3JR  CONST_02  CAJ  CAK  CBE  CBF     0.00   0.0  0
 3JR  CONST_03  CAK  CAJ  CBD  CAM     0.00   0.0  0
 3JR  CONST_04  CAK  CBE  CBF  CAM     0.00   0.0  0
 3JR  CONST_05  CBD  CAJ  CAK  CBE     0.00   0.0  0
 3JR  CONST_06  CBD  CAM  CBF  CBE     0.00   0.0  0
 3JR  CONST_07  CAL  CBC  CAO  CBG     0.00   0.0  0
 3JR  CONST_08  CAL  CBB  CAN  CBG     0.00   0.0  0
 3JR  CONST_09  CBC  CAL  CBB  CAN     0.00   0.0  0
 3JR  CONST_10  CBC  CAO  CBG  CAN     0.00   0.0  0
 3JR  CONST_11  CAO  CBC  CAL  CBB     0.00   0.0  0
 3JR  CONST_12  CAO  CBG  CAN  CBB     0.00   0.0  0
 3JR  CONST_13  CA   C    NBL  CAU     0.00   0.0  0
 3JR  CONST_14  CBD  CAM  CBF  OAY   180.00   0.0  0
 3JR  CONST_15  CAK  CBE  CBF  OAY   180.00   0.0  0
 3JR  CONST_16  OAZ  CBD  CAM  CBF   180.00   0.0  0
 3JR  CONST_17  OAX  CBE  CBF  CAM   180.00   0.0  0
 3JR  CONST_18  CAJ  CAK  CBE  OAX   180.00   0.0  0
 3JR  CONST_19  OAZ  CBD  CAJ  CAK   180.00   0.0  0
 3JR  CONST_20  CBC  CAO  CBG  SBN   180.00   0.0  0
 3JR  CONST_21  CBB  CAN  CBG  SBN   180.00   0.0  0
 3JR  CONST_22  CLB  CBC  CAO  CBG   180.00   0.0  0
 3JR  CONST_23  CLA  CBB  CAN  CBG   180.00   0.0  0
 3JR  CONST_24  CLB  CBC  CAL  CBB   180.00   0.0  0
 3JR  CONST_25  CBC  CAL  CBB  CLA   180.00   0.0  0
 3JR  CONST_26  CA   C    NBL  CAV   180.00   0.0  0
 3JR  CONST_27  CAU  NBL  C    O     180.00   0.0  0
 3JR  CONST_28  H8   CAK  CBE  CBF   180.00   0.0  0
 3JR  CONST_29  H9   CAJ  CBD  CAM   180.00   0.0  0
 3JR  CONST_30  H4   CAM  CBF  CBE   180.00   0.0  0
 3JR  CONST_31  H31  CAL  CBB  CAN   180.00   0.0  0
 3JR  CONST_32  H32  CAO  CBG  CAN   180.00   0.0  0
 3JR  CONST_33  H30  CAN  CBB  CAL   180.00   0.0  0
 3JR  CONST_34  O    C    NBL  CAV     0.00   0.0  0
 3JR  Var_01    CBJ  CAU  NBL  C      65.20  30.0  3
 3JR  Var_02    CB   CAQ  CAT  CBK   -47.02  30.0  1
 3JR  Var_03    CA   CB   CAQ  CAT    58.68  30.0  1
 3JR  Var_04    CBG  SBN  N    CBK    79.82  30.0  3
 3JR  Var_05    CAO  CBG  SBN  N     -83.85  30.0  2
 3JR  Var_06    CAM  CBF  OAY  CAB     0.72  30.0  2
 3JR  Var_07    CAK  CBE  OAX  CAA     1.49  30.0  2
 3JR  Var_08    CAU  NBL  CAV  CAR   -92.50  30.0  3
 3JR  Var_09    CAV  CAR  OAZ  CBD  -170.17  30.0  1
 3JR  Var_10    NBL  CAV  CAR  OAZ    58.28  30.0  3
 3JR  Var_11    H1   CAB  OAY  CBF   -60.92  30.0  3
 3JR  Var_12    H5   CAA  OAX  CBE   179.34  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
 3JR  chir_01  CBJ  CBH  CAU  CBK  negativ
 3JR  chir_02  CBH  OAG  CBJ  CAP  negativ
 3JR  chir_03  CBK  N    CAT  CBJ  positiv
 3JR  chir_04  CA   N    C    CB   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
 3JR  plan-1  OAY  0.020
 3JR  plan-1  CBF  0.020
 3JR  plan-1  CAM  0.020
 3JR  plan-1  CBE  0.020
 3JR  plan-1  OAX  0.020
 3JR  plan-1  CAK  0.020
 3JR  plan-1  CAJ  0.020
 3JR  plan-1  CBD  0.020
 3JR  plan-1  OAZ  0.020
 3JR  plan-1  H4   0.020
 3JR  plan-1  H8   0.020
 3JR  plan-1  H9   0.020
 3JR  plan-2  SBN  0.020
 3JR  plan-2  CBG  0.020
 3JR  plan-2  CAN  0.020
 3JR  plan-2  CBB  0.020
 3JR  plan-2  CLA  0.020
 3JR  plan-2  CAL  0.020
 3JR  plan-2  CBC  0.020
 3JR  plan-2  CLB  0.020
 3JR  plan-2  CAO  0.020
 3JR  plan-2  H30  0.020
 3JR  plan-2  H31  0.020
 3JR  plan-2  H32  0.020
 3JR  plan-3  CAV  0.020
 3JR  plan-3  NBL  0.020
 3JR  plan-3  C    0.020
 3JR  plan-3  O    0.020
 3JR  plan-3  CAU  0.020
 3JR  plan-3  CA   0.020

