# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 17:00:10 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: (5R,6S)-5-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CCN(CCOc2ccc(cc2)[C@H]3[C@H](CCc4cc(O)ccc34)c5ccccc5)C1
#
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
 R3V  R3V  (5R,6S)-5-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol  ligand  65  32  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R3V
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
 R3V  CBE  C  CH2   0  -0.251  -6.9971   0.9552   0.4476
 R3V  CBD  C  CR15  0  -0.246  -7.4797   0.8296  -0.9918
 R3V  CBF  C  CH3   0  -0.666  -8.7688   1.5802  -1.2753
 R3V  CBC  C  CH2   0  -0.466  -6.2654   1.3292  -1.7996
 R3V  CBB  C  CH2   0  -0.268  -5.0947   1.3464  -0.8032
 R3V  NBA  N  NR5   0  -0.431  -5.5874   0.6233   0.3638
 R3V  CAZ  C  CH2   0  -0.299  -4.8778   0.8625   1.5984
 R3V  CAY  C  CH2   0  -0.193  -3.5126   0.2151   1.6818
 R3V  OAX  O  O2    0  -0.474  -2.5942   0.9249   0.8698
 R3V  CAO  C  CR6   0   0.376  -1.3074   0.5232   0.8389
 R3V  CAP  C  CR16  0  -0.342  -0.4491   1.2539   0.0166
 R3V  CAQ  C  CR16  0  -0.280   0.8915   0.9218  -0.0649
 R3V  CAN  C  CR16  0  -0.368  -0.7949  -0.5434   1.5724
 R3V  CAM  C  CR16  0  -0.270   0.5535  -0.8608   1.4727
 R3V  CAK  C  CR6   0   0.132   1.4231  -0.1474   0.6567
 R3V  CAJ  C  CH1   0  -0.369   2.8777  -0.5550   0.5570
 R3V  CAF  C  CR6   0   0.090   3.7810   0.6406   0.3552
 R3V  CAA  C  CR16  0  -0.277   3.9922   1.5140   1.4231
 R3V  CAB  C  CR16  0  -0.344   4.7789   2.6424   1.3040
 R3V  CAC  C  CR6   0   0.356   5.3795   2.9255   0.0768
 R3V  OAW  O  OH1   0  -0.637   6.1387   4.0388  -0.0113
 R3V  CAD  C  CR16  0  -0.435   5.1794   2.0673  -0.9938
 R3V  CAE  C  CR6   0   0.067   4.3860   0.9253  -0.8665
 R3V  CAG  C  CH2   0  -0.510   4.2404   0.0088  -2.0534
 R3V  CAH  C  CH2   0  -0.443   3.0992  -0.9880  -1.9151
 R3V  CAI  C  CH1   0  -0.308   3.1347  -1.6275  -0.5325
 R3V  CAL  C  CR6   0   0.161   2.2285  -2.8193  -0.3711
 R3V  CAR  C  CR16  0  -0.287   0.9705  -2.8832  -0.9663
 R3V  CAS  C  CR16  0  -0.237   0.1422  -3.9784  -0.7652
 R3V  CAT  C  CR16  0  -0.275   0.5559  -5.0315   0.0398
 R3V  CAU  C  CR16  0  -0.244   1.8068  -4.9803   0.6408
 R3V  CAV  C  CR16  0  -0.318   2.6319  -3.8832   0.4329
 R3V  H1   H  HCH2  0   0.181  -7.1610   1.9875   0.8097
 R3V  H2   H  HCH2  0   0.232  -7.5171   0.2841   1.1360
 R3V  H3   H  HCR5  0   0.232  -7.6354  -0.2318  -1.2055
 R3V  H4   H  HCH3  0   0.215  -8.6534   2.6463  -1.0681
 R3V  H5   H  HCH3  0   0.228  -9.0660   1.4767  -2.3201
 R3V  H6   H  HCH3  0   0.225  -9.5919   1.2081  -0.6623
 R3V  H7   H  HCH2  0   0.237  -6.0651   0.6833  -2.6549
 R3V  H8   H  HCH2  0   0.228  -6.4457   2.3309  -2.1953
 R3V  H9   H  HCH2  0   0.229  -4.1953   0.8815  -1.2056
 R3V  H10  H  HCH2  0   0.189  -4.8320   2.3847  -0.5457
 R3V  H12  H  HCH2  0   0.200  -4.7857   1.9387   1.8267
 R3V  H13  H  HCH2  0   0.244  -5.4648   0.4253   2.4105
 R3V  H14  H  HCH2  0   0.229  -3.1809   0.2307   2.7262
 R3V  H15  H  HCH2  0   0.221  -3.5810  -0.8327   1.3677
 R3V  H16  H  HCR6  0   0.255  -0.8391   2.0919  -0.5486
 R3V  H17  H  HCR6  0   0.245   1.5354   1.5234  -0.6946
 R3V  H18  H  HCR6  0   0.272  -1.4235  -1.1355   2.2232
 R3V  H19  H  HCR6  0   0.245   0.9290  -1.6987   2.0485
 R3V  H20  H  HCH1  0   0.263   3.1462  -1.0114   1.5158
 R3V  H21  H  HCR6  0   0.244   3.5216   1.3004   2.3765
 R3V  H22  H  HCR6  0   0.257   4.9313   3.3029   2.1486
 R3V  H23  H  HOH1  0   0.471   6.5134   4.1187  -0.8953
 R3V  H24  H  HCR6  0   0.257   5.6442   2.2824  -1.9519
 R3V  H25  H  HCH2  0   0.252   4.1220   0.6014  -2.9636
 R3V  H26  H  HCH2  0   0.248   5.1786  -0.5429  -2.1766
 R3V  H27  H  HCH2  0   0.232   2.1397  -0.4936  -2.0867
 R3V  H28  H  HCH2  0   0.247   3.1921  -1.7541  -2.6879
 R3V  H29  H  HCH1  0   0.247   4.1596  -1.9806  -0.3635
 R3V  H30  H  HCR6  0   0.239   0.6215  -2.0650  -1.5838
 R3V  H31  H  HCR6  0   0.248  -0.8322  -4.0073  -1.2362
 R3V  H32  H  HCR6  0   0.250  -0.0919  -5.8845   0.1969
 R3V  H33  H  HCR6  0   0.250   2.1429  -5.7966   1.2679
 R3V  H34  H  HCR6  0   0.242   3.6087  -3.8518   0.9035

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
 R3V  CAV  CAU  aromatic  1.388  0.020  1.388
 R3V  CAV  CAL  aromatic  1.393  0.020  1.393
 R3V  CAU  CAT  aromatic  1.389  0.020  1.389
 R3V  CAI  CAL  single    1.506  0.020  1.506
 R3V  CAI  CAJ  single    1.550  0.020  1.550
 R3V  CAI  CAH  single    1.524  0.020  1.524
 R3V  CAL  CAR  aromatic  1.393  0.020  1.393
 R3V  CAT  CAS  aromatic  1.389  0.020  1.389
 R3V  CAG  CAE  single    1.507  0.020  1.507
 R3V  CAG  CAH  single    1.522  0.020  1.522
 R3V  CAJ  CAF  single    1.512  0.020  1.512
 R3V  CAJ  CAK  single    1.514  0.020  1.514
 R3V  CAE  CAF  aromatic  1.393  0.020  1.393
 R3V  CAE  CAD  aromatic  1.396  0.020  1.396
 R3V  CAF  CAA  aromatic  1.396  0.020  1.396
 R3V  CAD  CAC  aromatic  1.387  0.020  1.387
 R3V  CAA  CAB  aromatic  1.381  0.020  1.381
 R3V  CAC  CAB  aromatic  1.395  0.020  1.395
 R3V  CAC  OAW  single    1.350  0.020  1.350
 R3V  CAR  CAS  aromatic  1.388  0.020  1.388
 R3V  CAK  CAM  aromatic  1.390  0.020  1.390
 R3V  CAK  CAQ  aromatic  1.395  0.020  1.395
 R3V  CAM  CAN  aromatic  1.389  0.020  1.389
 R3V  CAQ  CAP  aromatic  1.384  0.020  1.384
 R3V  CAN  CAO  aromatic  1.392  0.020  1.392
 R3V  CAP  CAO  aromatic  1.395  0.020  1.395
 R3V  CAO  OAX  single    1.348  0.020  1.348
 R3V  OAX  CAY  single    1.417  0.020  1.417
 R3V  CAY  CAZ  single    1.513  0.020  1.513
 R3V  CAZ  NBA  single    1.444  0.020  1.444
 R3V  NBA  CBE  single    1.451  0.020  1.451
 R3V  NBA  CBB  single    1.459  0.020  1.459
 R3V  CBE  CBD  single    1.523  0.020  1.523
 R3V  CBB  CBC  single    1.537  0.020  1.537
 R3V  CBD  CBF  single    1.518  0.020  1.518
 R3V  CBD  CBC  single    1.542  0.020  1.542
 R3V  CBE  H1   single    0.970  0.020  1.090
 R3V  CBE  H2   single    0.970  0.020  1.090
 R3V  CBD  H3   single    0.970  0.020  1.090
 R3V  CBF  H4   single    0.970  0.020  1.090
 R3V  CBF  H5   single    0.970  0.020  1.090
 R3V  CBF  H6   single    0.970  0.020  1.090
 R3V  CBC  H7   single    0.970  0.020  1.090
 R3V  CBC  H8   single    0.970  0.020  1.090
 R3V  CBB  H9   single    0.970  0.020  1.090
 R3V  CBB  H10  single    0.970  0.020  1.090
 R3V  CAZ  H12  single    0.970  0.020  1.090
 R3V  CAZ  H13  single    0.970  0.020  1.090
 R3V  CAY  H14  single    0.970  0.020  1.090
 R3V  CAY  H15  single    0.970  0.020  1.090
 R3V  CAP  H16  single    0.930  0.020  1.080
 R3V  CAQ  H17  single    0.930  0.020  1.080
 R3V  CAN  H18  single    0.930  0.020  1.080
 R3V  CAM  H19  single    0.930  0.020  1.080
 R3V  CAJ  H20  single    0.970  0.020  1.090
 R3V  CAA  H21  single    0.930  0.020  1.080
 R3V  CAB  H22  single    0.930  0.020  1.080
 R3V  OAW  H23  single    0.850  0.020  0.980
 R3V  CAD  H24  single    0.930  0.020  1.080
 R3V  CAG  H25  single    0.970  0.020  1.090
 R3V  CAG  H26  single    0.970  0.020  1.090
 R3V  CAH  H27  single    0.970  0.020  1.090
 R3V  CAH  H28  single    0.970  0.020  1.090
 R3V  CAI  H29  single    0.970  0.020  1.090
 R3V  CAR  H30  single    0.930  0.020  1.080
 R3V  CAS  H31  single    0.930  0.020  1.080
 R3V  CAT  H32  single    0.930  0.020  1.080
 R3V  CAU  H33  single    0.930  0.020  1.080
 R3V  CAV  H34  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
 R3V  H2   CBE  H1   107.24  3.000
 R3V  H2   CBE  NBA  110.98  3.000
 R3V  H1   CBE  NBA  112.11  3.000
 R3V  H2   CBE  CBD  113.19  3.000
 R3V  H1   CBE  CBD  109.84  3.000
 R3V  NBA  CBE  CBD  103.56  3.000
 R3V  H3   CBD  CBC  108.92  3.000
 R3V  H3   CBD  CBF  108.80  3.000
 R3V  CBC  CBD  CBF  114.25  3.000
 R3V  H3   CBD  CBE  108.04  3.000
 R3V  CBC  CBD  CBE  102.64  3.000
 R3V  CBF  CBD  CBE  113.87  3.000
 R3V  H6   CBF  H5   107.45  3.000
 R3V  H6   CBF  H4   107.81  3.000
 R3V  H5   CBF  H4   107.64  3.000
 R3V  H6   CBF  CBD  111.52  3.000
 R3V  H5   CBF  CBD  111.29  3.000
 R3V  H4   CBF  CBD  110.94  3.000
 R3V  H8   CBC  H7   106.83  3.000
 R3V  H8   CBC  CBB  110.51  3.000
 R3V  H7   CBC  CBB  112.03  3.000
 R3V  H8   CBC  CBD  110.92  3.000
 R3V  H7   CBC  CBD  111.33  3.000
 R3V  CBB  CBC  CBD  105.30  3.000
 R3V  H10  CBB  H9   106.96  3.000
 R3V  H10  CBB  NBA  111.15  3.000
 R3V  H9   CBB  NBA  111.27  3.000
 R3V  H10  CBB  CBC  110.10  3.000
 R3V  H9   CBB  CBC  112.62  3.000
 R3V  NBA  CBB  CBC  104.82  3.000
 R3V  CAZ  NBA  CBB  115.84  3.000
 R3V  CBB  NBA  CBE  105.13  3.000
 R3V  CAZ  NBA  CBE  112.97  3.000
 R3V  H13  CAZ  H12  106.32  3.000
 R3V  H13  CAZ  CAY  105.81  3.000
 R3V  H12  CAZ  CAY  109.29  3.000
 R3V  H13  CAZ  NBA  107.76  3.000
 R3V  H12  CAZ  NBA  112.29  3.000
 R3V  CAY  CAZ  NBA  114.81  3.000
 R3V  H15  CAY  H14  107.79  3.000
 R3V  H15  CAY  OAX  110.80  3.000
 R3V  H14  CAY  OAX  110.05  3.000
 R3V  H15  CAY  CAZ  109.69  3.000
 R3V  H14  CAY  CAZ  108.63  3.000
 R3V  OAX  CAY  CAZ  109.81  3.000
 R3V  CAO  OAX  CAY  118.85  3.000
 R3V  CAN  CAO  CAP  119.03  3.000
 R3V  CAP  CAO  OAX  116.39  3.000
 R3V  CAN  CAO  OAX  124.57  3.000
 R3V  H16  CAP  CAQ  120.25  3.000
 R3V  H16  CAP  CAO  119.41  3.000
 R3V  CAQ  CAP  CAO  120.33  3.000
 R3V  H17  CAQ  CAK  119.99  3.000
 R3V  H17  CAQ  CAP  118.48  3.000
 R3V  CAK  CAQ  CAP  121.52  3.000
 R3V  H18  CAN  CAM  118.85  3.000
 R3V  H18  CAN  CAO  121.51  3.000
 R3V  CAM  CAN  CAO  119.64  3.000
 R3V  H19  CAM  CAK  119.48  3.000
 R3V  H19  CAM  CAN  118.35  3.000
 R3V  CAK  CAM  CAN  122.17  3.000
 R3V  CAJ  CAK  CAM  120.11  3.000
 R3V  CAM  CAK  CAQ  117.30  3.000
 R3V  CAJ  CAK  CAQ  122.57  3.000
 R3V  H20  CAJ  CAI  106.63  3.000
 R3V  H20  CAJ  CAF  107.45  3.000
 R3V  CAI  CAJ  CAF  110.75  3.000
 R3V  H20  CAJ  CAK  106.86  3.000
 R3V  CAF  CAJ  CAK  111.71  3.000
 R3V  CAI  CAJ  CAK  113.07  3.000
 R3V  CAE  CAF  CAA  118.53  3.000
 R3V  CAA  CAF  CAJ  118.89  3.000
 R3V  CAE  CAF  CAJ  122.56  3.000
 R3V  H21  CAA  CAB  118.95  3.000
 R3V  H21  CAA  CAF  118.94  3.000
 R3V  CAB  CAA  CAF  122.12  3.000
 R3V  H22  CAB  CAC  120.11  3.000
 R3V  H22  CAB  CAA  120.75  3.000
 R3V  CAC  CAB  CAA  119.14  3.000
 R3V  CAD  CAC  OAW  122.75  3.000
 R3V  OAW  CAC  CAB  117.82  3.000
 R3V  CAD  CAC  CAB  119.43  3.000
 R3V  H23  OAW  CAC  110.30  3.000
 R3V  H24  CAD  CAE  119.04  3.000
 R3V  H24  CAD  CAC  119.78  3.000
 R3V  CAE  CAD  CAC  121.18  3.000
 R3V  CAG  CAE  CAD  118.72  3.000
 R3V  CAD  CAE  CAF  119.60  3.000
 R3V  CAG  CAE  CAF  121.65  3.000
 R3V  H26  CAG  H25  105.80  3.000
 R3V  H26  CAG  CAH  108.82  3.000
 R3V  H25  CAG  CAH  110.48  3.000
 R3V  H26  CAG  CAE  108.20  3.000
 R3V  H25  CAG  CAE  109.68  3.000
 R3V  CAH  CAG  CAE  113.54  3.000
 R3V  H28  CAH  H27  106.32  3.000
 R3V  H28  CAH  CAI  110.22  3.000
 R3V  H27  CAH  CAI  110.65  3.000
 R3V  H28  CAH  CAG  109.36  3.000
 R3V  H27  CAH  CAG  110.35  3.000
 R3V  CAI  CAH  CAG  109.88  3.000
 R3V  H29  CAI  CAL  106.91  3.000
 R3V  H29  CAI  CAH  107.25  3.000
 R3V  CAL  CAI  CAH  114.55  3.000
 R3V  H29  CAI  CAJ  105.62  3.000
 R3V  CAH  CAI  CAJ  110.09  3.000
 R3V  CAL  CAI  CAJ  111.87  3.000
 R3V  CAV  CAL  CAR  118.23  3.000
 R3V  CAR  CAL  CAI  122.26  3.000
 R3V  CAV  CAL  CAI  119.47  3.000
 R3V  H30  CAR  CAS  119.12  3.000
 R3V  H30  CAR  CAL  120.00  3.000
 R3V  CAS  CAR  CAL  120.87  3.000
 R3V  H31  CAS  CAT  120.01  3.000
 R3V  H31  CAS  CAR  119.68  3.000
 R3V  CAT  CAS  CAR  120.31  3.000
 R3V  H32  CAT  CAU  120.35  3.000
 R3V  H32  CAT  CAS  120.23  3.000
 R3V  CAU  CAT  CAS  119.43  3.000
 R3V  H33  CAU  CAV  119.87  3.000
 R3V  H33  CAU  CAT  120.16  3.000
 R3V  CAV  CAU  CAT  119.97  3.000
 R3V  H34  CAV  CAU  119.54  3.000
 R3V  H34  CAV  CAL  119.28  3.000
 R3V  CAU  CAV  CAL  121.18  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
 R3V  CONST_01  CAK  CAM  CAN  CAO    0.00   0.0  0
 R3V  CONST_02  CAK  CAQ  CAP  CAO    0.00   0.0  0
 R3V  CONST_03  CAM  CAK  CAQ  CAP    0.00   0.0  0
 R3V  CONST_04  CAM  CAN  CAO  CAP    0.00   0.0  0
 R3V  CONST_05  CAN  CAM  CAK  CAQ    0.00   0.0  0
 R3V  CONST_06  CAN  CAO  CAP  CAQ    0.00   0.0  0
 R3V  CONST_07  CAC  CAD  CAE  CAF    0.00   0.0  0
 R3V  CONST_08  CAC  CAB  CAA  CAF    0.00   0.0  0
 R3V  CONST_09  CAD  CAE  CAF  CAA    0.00   0.0  0
 R3V  CONST_10  CAD  CAC  CAB  CAA    0.00   0.0  0
 R3V  CONST_11  CAE  CAF  CAA  CAB    0.00   0.0  0
 R3V  CONST_12  CAE  CAD  CAC  CAB    0.00   0.0  0
 R3V  CONST_13  CAT  CAU  CAV  CAL    0.00   0.0  0
 R3V  CONST_14  CAT  CAS  CAR  CAL    0.00   0.0  0
 R3V  CONST_15  CAU  CAV  CAL  CAR    0.00   0.0  0
 R3V  CONST_16  CAU  CAT  CAS  CAR    0.00   0.0  0
 R3V  CONST_17  CAV  CAU  CAT  CAS    0.00   0.0  0
 R3V  CONST_18  CAV  CAL  CAR  CAS    0.00   0.0  0
 R3V  CONST_19  CAJ  CAK  CAQ  CAP  180.00   0.0  0
 R3V  CONST_20  CAJ  CAK  CAM  CAN  180.00   0.0  0
 R3V  CONST_21  CAU  CAV  CAL  CAI  180.00   0.0  0
 R3V  CONST_22  CAS  CAR  CAL  CAI  180.00   0.0  0
 R3V  CONST_23  CAM  CAN  CAO  OAX  180.00   0.0  0
 R3V  CONST_24  CAQ  CAP  CAO  OAX  180.00   0.0  0
 R3V  CONST_25  OAW  CAC  CAB  CAA  180.00   0.0  0
 R3V  CONST_26  CAE  CAD  CAC  OAW  180.00   0.0  0
 R3V  CONST_27  H19  CAM  CAN  CAO  180.00   0.0  0
 R3V  CONST_28  H17  CAQ  CAP  CAO  180.00   0.0  0
 R3V  CONST_29  H18  CAN  CAO  CAP  180.00   0.0  0
 R3V  CONST_30  H16  CAP  CAO  CAN  180.00   0.0  0
 R3V  CONST_31  H21  CAA  CAF  CAJ    0.00   0.0  0
 R3V  CONST_32  H24  CAD  CAE  CAF  180.00   0.0  0
 R3V  CONST_33  H22  CAB  CAA  CAF  180.00   0.0  0
 R3V  CONST_34  H34  CAV  CAL  CAI    0.00   0.0  0
 R3V  CONST_35  H30  CAR  CAL  CAI    0.00   0.0  0
 R3V  CONST_36  H33  CAU  CAV  CAL  180.00   0.0  0
 R3V  CONST_37  H31  CAS  CAR  CAL  180.00   0.0  0
 R3V  CONST_38  H32  CAT  CAS  CAR  180.00   0.0  0
 R3V  Var_01    CBC  CBB  NBA  CBE  -34.75  30.0  1
 R3V  Var_02    CBB  NBA  CBE  CBD   44.50  30.0  1
 R3V  Var_03    NBA  CBB  CBC  CBD   11.60  30.0  1
 R3V  Var_04    CAH  CAG  CAE  CAF   16.30  30.0  1
 R3V  Var_05    CAI  CAH  CAG  CAE  -46.12  30.0  1
 R3V  Var_06    CAY  CAZ  NBA  CBE  165.11  30.0  2
 R3V  Var_07    CAN  CAO  OAX  CAY   -1.04  30.0  2
 R3V  Var_08    OAX  CAY  CAZ  NBA   74.33  30.0  1

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
 R3V  chir_01  CBD  CBE  CBF  CBC  negativ
 R3V  chir_02  CAJ  CAI  CAF  CAK  negativ
 R3V  chir_03  CAI  CAH  CAJ  CAL  negativ

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
 R3V  plan-1  OAX  0.020
 R3V  plan-1  CAO  0.020
 R3V  plan-1  CAP  0.020
 R3V  plan-1  CAQ  0.020
 R3V  plan-1  CAN  0.020
 R3V  plan-1  CAM  0.020
 R3V  plan-1  CAK  0.020
 R3V  plan-1  CAJ  0.020
 R3V  plan-1  H16  0.020
 R3V  plan-1  H17  0.020
 R3V  plan-1  H18  0.020
 R3V  plan-1  H19  0.020
 R3V  plan-2  CAJ  0.020
 R3V  plan-2  CAF  0.020
 R3V  plan-2  CAA  0.020
 R3V  plan-2  CAB  0.020
 R3V  plan-2  CAC  0.020
 R3V  plan-2  OAW  0.020
 R3V  plan-2  CAD  0.020
 R3V  plan-2  CAE  0.020
 R3V  plan-2  CAG  0.020
 R3V  plan-2  H21  0.020
 R3V  plan-2  H22  0.020
 R3V  plan-2  H24  0.020
 R3V  plan-3  CAI  0.020
 R3V  plan-3  CAL  0.020
 R3V  plan-3  CAR  0.020
 R3V  plan-3  CAS  0.020
 R3V  plan-3  CAT  0.020
 R3V  plan-3  CAU  0.020
 R3V  plan-3  CAV  0.020
 R3V  plan-3  H30  0.020
 R3V  plan-3  H31  0.020
 R3V  plan-3  H32  0.020
 R3V  plan-3  H33  0.020
 R3V  plan-3  H34  0.020

