# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun  6 00:17:37 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: N-[(2R,3S)-2-(4-chlorophenyl)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxopiperidin-3-yl]-2-methylpropane-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[S](=O)(=O)N[C@H]1CCC(=O)N([C@@H]1c2ccc(Cl)cc2)c3ccc4C(=CC(=O)N(C)c4c3)C
#
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
 6B2  6B2  N-[(2R,3S)-2-(4-chlorophenyl)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxopiperidin-3-yl]-2-methylpropane-1-sulfonamide  ligand  65  35  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6B2
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
 6B2  CAK  C   CH3   0  -0.751  -5.9816   0.1950   2.6156
 6B2  CAJ  C   CR6   0   0.271  -5.4698   0.1700   1.2115
 6B2  CAI  C   CR16  0  -0.524  -6.1801   0.7088   0.2007
 6B2  CAH  C   CR6   0   0.558  -5.7342   0.7126  -1.1770
 6B2  OAL  O   O     0  -0.500  -6.3963   1.2181  -2.0764
 6B2  NAG  N   NR6   0  -0.614  -4.5147   0.1133  -1.4250
 6B2  CAM  C   CH3   0  -0.566  -4.0151   0.0974  -2.7906
 6B2  CAD  C   CR66  0   0.402  -3.7475  -0.4522  -0.4248
 6B2  CAC  C   CR16  0  -0.351  -2.5109  -1.0344  -0.7218
 6B2  CAE  C   CR66  0  -0.014  -4.1967  -0.4372   0.9108
 6B2  CAF  C   CR16  0  -0.340  -3.3905  -1.0065   1.9018
 6B2  CAA  C   CR16  0  -0.282  -2.1731  -1.5757   1.6016
 6B2  CAB  C   CR6   0   0.350  -1.7368  -1.5821   0.2795
 6B2  NAN  N   NT    0  -0.598  -0.4554  -2.1196  -0.0327
 6B2  CAO  C   C     0   0.537  -0.4043  -3.3630  -0.5941
 6B2  OAT  O   O     0  -0.477  -1.4213  -3.9415  -0.9331
 6B2  CAP  C   CH2   0  -0.583   0.9572  -3.9750  -0.8029
 6B2  CAQ  C   CH2   0  -0.451   2.0149  -3.4671   0.1581
 6B2  CAR  C   CH1   0  -0.096   2.0283  -1.9534   0.1046
 6B2  NBA  N   NC1   0  -0.755   3.0452  -1.3541   0.9431
 6B2  SBC  S   S     0   1.368   4.4680  -0.7875   0.3443
 6B2  OBE  O   OS    0  -0.668   5.4064  -0.8156   1.4587
 6B2  OBF  O   OS    0  -0.668   4.8116  -1.4947  -0.8852
 6B2  CBD  C   CH2   0  -0.591   4.0738   0.8993  -0.0989
 6B2  CBG  C   CH1   0  -0.254   5.1849   1.6533  -0.8271
 6B2  CBI  C   CH3   0  -0.651   4.5944   2.9678  -1.3337
 6B2  CBH  C   CH3   0  -0.650   6.4077   1.9141   0.0458
 6B2  CAS  C   CH1   0  -0.106   0.6708  -1.3764   0.5371
 6B2  CAU  C   CR6   0   0.136   0.6065   0.0831   0.1597
 6B2  CAV  C   CR16  0  -0.307   0.7577   1.0644   1.1282
 6B2  CAW  C   CR16  0  -0.201   0.8208   2.4073   0.7819
 6B2  CAX  C   CR6   0  -0.046   0.7260   2.7610  -0.5529
 6B2  CL   CL  CL    0  -0.126   0.8333   4.4308  -1.0029
 6B2  CAY  C   CR16  0  -0.200   0.5521   1.8006  -1.5392
 6B2  CAZ  C   CR16  0  -0.291   0.4944   0.4660  -1.1739
 6B2  H1   H   HCH3  0   0.266  -6.9362   0.7134   2.6716
 6B2  H2   H   HCH3  0   0.260  -6.1227  -0.8167   3.0001
 6B2  H3   H   HCH3  0   0.259  -5.2817   0.6987   3.2841
 6B2  H4   H   HCR6  0   0.268  -7.1379   1.1770   0.3871
 6B2  H5   H   HCH3  0   0.286  -4.7414   0.5721  -3.4380
 6B2  H6   H   HCH3  0   0.253  -3.0744   0.6431  -2.8621
 6B2  H7   H   HCH3  0   0.260  -3.8601  -0.9249  -3.1337
 6B2  H8   H   HCR6  0   0.284  -2.1329  -1.0577  -1.7322
 6B2  H9   H   HCR6  0   0.269  -3.7276  -1.0028   2.9293
 6B2  H10  H   HCR6  0   0.270  -1.5678  -2.0144   2.3840
 6B2  H11  H   HCH2  0   0.285   0.8436  -5.0563  -0.7330
 6B2  H12  H   HCH2  0   0.281   1.2562  -3.7620  -1.8347
 6B2  H13  H   HCH2  0   0.249   1.8074  -3.8060   1.1776
 6B2  H14  H   HCH2  0   0.270   2.9949  -3.8559  -0.1206
 6B2  H15  H   HCH1  0   0.278   2.2190  -1.6500  -0.9288
 6B2  H16  H   HNC1  0   0.419   3.1090  -1.6828   1.8989
 6B2  H17  H   HCH2  0   0.294   3.1897   0.8312  -0.7369
 6B2  H18  H   HCH2  0   0.290   3.7784   1.4007   0.8248
 6B2  H19  H   HCH1  0   0.246   5.4880   1.0633  -1.6970
 6B2  H20  H   HCH3  0   0.222   4.2196   3.5764  -0.5078
 6B2  H21  H   HCH3  0   0.238   5.3532   3.5495  -1.8581
 6B2  H22  H   HCH3  0   0.233   3.7668   2.7974  -2.0236
 6B2  H23  H   HCH3  0   0.232   7.1285   2.5289  -0.4942
 6B2  H24  H   HCH3  0   0.220   6.1286   2.4510   0.9548
 6B2  H25  H   HCH3  0   0.235   6.9143   0.9974   0.3424
 6B2  H26  H   HCH1  0   0.279   0.6159  -1.4548   1.6301
 6B2  H27  H   HCR6  0   0.264   0.8417   0.7860   2.1713
 6B2  H28  H   HCR6  0   0.282   0.9474   3.1631   1.5447
 6B2  H29  H   HCR6  0   0.282   0.4733   2.0863  -2.5794
 6B2  H30  H   HCR6  0   0.267   0.3755  -0.2804  -1.9502

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
 6B2  CBH  CBG  single    1.525  0.020  1.525
 6B2  CBI  CBG  single    1.528  0.020  1.528
 6B2  CBG  CBD  single    1.528  0.020  1.528
 6B2  CBD  SBC  single    1.788  0.020  1.788
 6B2  OBE  SBC  double    1.457  0.020  1.457
 6B2  SBC  OBF  double    1.459  0.020  1.459
 6B2  SBC  NBA  single    1.644  0.020  1.644
 6B2  NBA  CAR  single    1.448  0.020  1.448
 6B2  CAQ  CAR  single    1.515  0.020  1.515
 6B2  CAQ  CAP  single    1.517  0.020  1.517
 6B2  CAR  CAS  single    1.537  0.020  1.537
 6B2  CAP  CAO  single    1.507  0.020  1.507
 6B2  CAS  CAU  single    1.509  0.020  1.509
 6B2  CAS  NAN  single    1.465  0.020  1.465
 6B2  CAO  NAN  single    1.365  0.020  1.365
 6B2  CAO  OAT  double    1.218  0.020  1.218
 6B2  CAU  CAV  aromatic  1.387  0.020  1.387
 6B2  CAU  CAZ  aromatic  1.392  0.020  1.392
 6B2  CAV  CAW  aromatic  1.388  0.020  1.388
 6B2  CAZ  CAY  aromatic  1.385  0.020  1.385
 6B2  CAW  CAX  aromatic  1.384  0.020  1.384
 6B2  NAN  CAB  single    1.424  0.020  1.424
 6B2  CAY  CAX  aromatic  1.388  0.020  1.388
 6B2  CAX  CL   single    1.733  0.020  1.733
 6B2  CAB  CAC  aromatic  1.379  0.020  1.379
 6B2  CAB  CAA  aromatic  1.392  0.020  1.392
 6B2  CAC  CAD  aromatic  1.399  0.020  1.399
 6B2  CAA  CAF  aromatic  1.377  0.020  1.377
 6B2  CAM  NAG  single    1.454  0.020  1.454
 6B2  CAD  NAG  single    1.382  0.020  1.382
 6B2  CAD  CAE  aromatic  1.409  0.020  1.409
 6B2  CAF  CAE  aromatic  1.399  0.020  1.399
 6B2  NAG  CAH  single    1.381  0.020  1.381
 6B2  CAE  CAJ  single    1.442  0.020  1.442
 6B2  CAH  OAL  double    1.226  0.020  1.226
 6B2  CAH  CAI  single    1.448  0.020  1.448
 6B2  CAJ  CAI  double    1.348  0.020  1.348
 6B2  CAJ  CAK  single    1.495  0.020  1.495
 6B2  CAK  H1   single    0.970  0.020  1.090
 6B2  CAK  H2   single    0.970  0.020  1.090
 6B2  CAK  H3   single    0.970  0.020  1.090
 6B2  CAI  H4   single    0.930  0.020  1.080
 6B2  CAM  H5   single    0.970  0.020  1.090
 6B2  CAM  H6   single    0.970  0.020  1.090
 6B2  CAM  H7   single    0.970  0.020  1.090
 6B2  CAC  H8   single    0.930  0.020  1.080
 6B2  CAF  H9   single    0.930  0.020  1.080
 6B2  CAA  H10  single    0.930  0.020  1.080
 6B2  CAP  H11  single    0.970  0.020  1.090
 6B2  CAP  H12  single    0.970  0.020  1.090
 6B2  CAQ  H13  single    0.970  0.020  1.090
 6B2  CAQ  H14  single    0.970  0.020  1.090
 6B2  CAR  H15  single    0.970  0.020  1.090
 6B2  NBA  H16  single    0.890  0.020  1.040
 6B2  CBD  H17  single    0.970  0.020  1.090
 6B2  CBD  H18  single    0.970  0.020  1.090
 6B2  CBG  H19  single    0.970  0.020  1.090
 6B2  CBI  H20  single    0.970  0.020  1.090
 6B2  CBI  H21  single    0.970  0.020  1.090
 6B2  CBI  H22  single    0.970  0.020  1.090
 6B2  CBH  H23  single    0.970  0.020  1.090
 6B2  CBH  H24  single    0.970  0.020  1.090
 6B2  CBH  H25  single    0.970  0.020  1.090
 6B2  CAS  H26  single    0.970  0.020  1.090
 6B2  CAV  H27  single    0.930  0.020  1.080
 6B2  CAW  H28  single    0.930  0.020  1.080
 6B2  CAY  H29  single    0.930  0.020  1.080
 6B2  CAZ  H30  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
 6B2  H3   CAK  H2   107.16  3.000
 6B2  H3   CAK  H1   108.14  3.000
 6B2  H2   CAK  H1   108.07  3.000
 6B2  H3   CAK  CAJ  111.32  3.000
 6B2  H2   CAK  CAJ  111.08  3.000
 6B2  H1   CAK  CAJ  110.91  3.000
 6B2  CAE  CAJ  CAI  118.50  3.000
 6B2  CAI  CAJ  CAK  121.16  3.000
 6B2  CAE  CAJ  CAK  120.35  3.000
 6B2  H4   CAI  CAH  115.80  3.000
 6B2  H4   CAI  CAJ  120.67  3.000
 6B2  CAH  CAI  CAJ  123.53  3.000
 6B2  NAG  CAH  OAL  121.60  3.000
 6B2  OAL  CAH  CAI  122.19  3.000
 6B2  NAG  CAH  CAI  116.20  3.000
 6B2  CAD  NAG  CAM  118.99  3.000
 6B2  CAD  NAG  CAH  122.54  3.000
 6B2  CAM  NAG  CAH  118.47  3.000
 6B2  H7   CAM  H6   109.05  3.000
 6B2  H7   CAM  H5   108.58  3.000
 6B2  H6   CAM  H5   108.68  3.000
 6B2  H7   CAM  NAG  110.79  3.000
 6B2  H6   CAM  NAG  110.65  3.000
 6B2  H5   CAM  NAG  109.04  3.000
 6B2  CAE  CAD  CAC  119.18  3.000
 6B2  CAE  CAD  NAG  120.32  3.000
 6B2  CAC  CAD  NAG  120.50  3.000
 6B2  H8   CAC  CAB  118.34  3.000
 6B2  H8   CAC  CAD  121.16  3.000
 6B2  CAB  CAC  CAD  120.49  3.000
 6B2  CAF  CAE  CAD  118.91  3.000
 6B2  CAF  CAE  CAJ  122.17  3.000
 6B2  CAD  CAE  CAJ  118.92  3.000
 6B2  H9   CAF  CAA  118.96  3.000
 6B2  H9   CAF  CAE  119.48  3.000
 6B2  CAA  CAF  CAE  121.56  3.000
 6B2  H10  CAA  CAB  120.62  3.000
 6B2  H10  CAA  CAF  120.30  3.000
 6B2  CAB  CAA  CAF  119.08  3.000
 6B2  NAN  CAB  CAA  119.47  3.000
 6B2  CAA  CAB  CAC  120.78  3.000
 6B2  NAN  CAB  CAC  119.72  3.000
 6B2  CAS  NAN  CAO  126.39  3.000
 6B2  CAO  NAN  CAB  117.88  3.000
 6B2  CAS  NAN  CAB  114.52  3.000
 6B2  CAP  CAO  OAT  121.52  3.000
 6B2  OAT  CAO  NAN  121.04  3.000
 6B2  CAP  CAO  NAN  117.42  3.000
 6B2  H12  CAP  H11  106.37  3.000
 6B2  H12  CAP  CAQ  109.96  3.000
 6B2  H11  CAP  CAQ  111.38  3.000
 6B2  H12  CAP  CAO  107.35  3.000
 6B2  H11  CAP  CAO  107.45  3.000
 6B2  CAQ  CAP  CAO  113.97  3.000
 6B2  H14  CAQ  H13  107.34  3.000
 6B2  H14  CAQ  CAR  109.84  3.000
 6B2  H13  CAQ  CAR  110.13  3.000
 6B2  H14  CAQ  CAP  110.20  3.000
 6B2  H13  CAQ  CAP  110.76  3.000
 6B2  CAR  CAQ  CAP  108.57  3.000
 6B2  H15  CAR  CAS  108.41  3.000
 6B2  H15  CAR  NBA  108.05  3.000
 6B2  CAS  CAR  NBA  107.57  3.000
 6B2  H15  CAR  CAQ  108.19  3.000
 6B2  CAS  CAR  CAQ  110.94  3.000
 6B2  NBA  CAR  CAQ  113.54  3.000
 6B2  H16  NBA  SBC  113.64  3.000
 6B2  H16  NBA  CAR  117.16  3.000
 6B2  SBC  NBA  CAR  122.65  3.000
 6B2  CBD  SBC  OBF  107.47  3.000
 6B2  OBF  SBC  OBE  118.91  3.000
 6B2  CBD  SBC  OBE  110.47  3.000
 6B2  OBF  SBC  NBA  110.09  3.000
 6B2  OBE  SBC  NBA  105.79  3.000
 6B2  CBD  SBC  NBA  102.97  3.000
 6B2  H18  CBD  H17  107.68  3.000
 6B2  H18  CBD  CBG  111.93  3.000
 6B2  H17  CBD  CBG  109.94  3.000
 6B2  H18  CBD  SBC  106.45  3.000
 6B2  H17  CBD  SBC  105.33  3.000
 6B2  CBG  CBD  SBC  115.05  3.000
 6B2  H19  CBG  CBH  108.98  3.000
 6B2  H19  CBG  CBI  107.91  3.000
 6B2  CBH  CBG  CBI  110.65  3.000
 6B2  H19  CBG  CBD  108.32  3.000
 6B2  CBI  CBG  CBD  107.56  3.000
 6B2  CBH  CBG  CBD  113.25  3.000
 6B2  H22  CBI  H21  107.89  3.000
 6B2  H22  CBI  H20  107.75  3.000
 6B2  H21  CBI  H20  107.77  3.000
 6B2  H22  CBI  CBG  111.63  3.000
 6B2  H21  CBI  CBG  110.46  3.000
 6B2  H20  CBI  CBG  111.19  3.000
 6B2  H25  CBH  H24  107.83  3.000
 6B2  H25  CBH  H23  107.59  3.000
 6B2  H24  CBH  H23  107.70  3.000
 6B2  H25  CBH  CBG  112.65  3.000
 6B2  H24  CBH  CBG  110.83  3.000
 6B2  H23  CBH  CBG  110.06  3.000
 6B2  H26  CAS  CAU  108.43  3.000
 6B2  H26  CAS  CAR  107.32  3.000
 6B2  CAU  CAS  CAR  109.29  3.000
 6B2  H26  CAS  NAN  108.23  3.000
 6B2  CAU  CAS  NAN  111.14  3.000
 6B2  CAR  CAS  NAN  112.28  3.000
 6B2  CAZ  CAU  CAV  118.89  3.000
 6B2  CAZ  CAU  CAS  120.61  3.000
 6B2  CAV  CAU  CAS  120.33  3.000
 6B2  H27  CAV  CAW  119.04  3.000
 6B2  H27  CAV  CAU  119.95  3.000
 6B2  CAW  CAV  CAU  121.01  3.000
 6B2  H28  CAW  CAX  120.65  3.000
 6B2  H28  CAW  CAV  120.36  3.000
 6B2  CAX  CAW  CAV  118.99  3.000
 6B2  CAY  CAX  CL   119.35  3.000
 6B2  CL   CAX  CAW  119.51  3.000
 6B2  CAY  CAX  CAW  121.14  3.000
 6B2  H29  CAY  CAZ  120.35  3.000
 6B2  H29  CAY  CAX  120.65  3.000
 6B2  CAZ  CAY  CAX  118.99  3.000
 6B2  H30  CAZ  CAY  118.65  3.000
 6B2  H30  CAZ  CAU  120.39  3.000
 6B2  CAY  CAZ  CAU  120.96  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
 6B2  CONST_01  CAA  CAB  CAC  CAD     0.00   0.0  0
 6B2  CONST_02  CAA  CAF  CAE  CAD     0.00   0.0  0
 6B2  CONST_03  CAF  CAA  CAB  CAC     0.00   0.0  0
 6B2  CONST_04  CAF  CAE  CAD  CAC     0.00   0.0  0
 6B2  CONST_05  CAB  CAC  CAD  CAE     0.00   0.0  0
 6B2  CONST_06  CAB  CAA  CAF  CAE     0.00   0.0  0
 6B2  CONST_07  CAX  CAW  CAV  CAU     0.00   0.0  0
 6B2  CONST_08  CAX  CAY  CAZ  CAU     0.00   0.0  0
 6B2  CONST_09  CAY  CAZ  CAU  CAV     0.00   0.0  0
 6B2  CONST_10  CAY  CAX  CAW  CAV     0.00   0.0  0
 6B2  CONST_11  CAZ  CAU  CAV  CAW     0.00   0.0  0
 6B2  CONST_12  CAZ  CAY  CAX  CAW     0.00   0.0  0
 6B2  CONST_13  NAN  CAB  CAC  CAD   180.00   0.0  0
 6B2  CONST_14  NAN  CAB  CAA  CAF   180.00   0.0  0
 6B2  CONST_15  CAW  CAV  CAU  CAS   180.00   0.0  0
 6B2  CONST_16  CAY  CAZ  CAU  CAS   180.00   0.0  0
 6B2  CONST_17  CAD  NAG  CAH  CAI     0.00   0.0  0
 6B2  CONST_18  CAP  CAO  NAN  CAB   180.00   0.0  0
 6B2  CONST_19  CAS  NAN  CAO  CAP     0.00   0.0  0
 6B2  CONST_20  CL   CAX  CAW  CAV   180.00   0.0  0
 6B2  CONST_21  CAZ  CAY  CAX  CL    180.00   0.0  0
 6B2  CONST_22  CAM  NAG  CAH  CAI   180.00   0.0  0
 6B2  CONST_23  CAD  NAG  CAH  OAL   180.00   0.0  0
 6B2  CONST_24  OAT  CAO  NAN  CAB     0.00   0.0  0
 6B2  CONST_25  CAS  NAN  CAO  OAT   180.00   0.0  0
 6B2  CONST_26  H9   CAF  CAE  CAJ     0.00   0.0  0
 6B2  CONST_27  H8   CAC  CAD  NAG     0.00   0.0  0
 6B2  CONST_28  H10  CAA  CAB  CAC   180.00   0.0  0
 6B2  CONST_29  H27  CAV  CAU  CAS     0.00   0.0  0
 6B2  CONST_30  H30  CAZ  CAU  CAS     0.00   0.0  0
 6B2  CONST_31  H28  CAW  CAV  CAU   180.00   0.0  0
 6B2  CONST_32  H29  CAY  CAZ  CAU   180.00   0.0  0
 6B2  CONST_33  CAM  NAG  CAH  OAL     0.00   0.0  0
 6B2  Var_01    CAS  NAN  CAB  CAC   112.85  30.0  2
 6B2  Var_02    CAQ  CAP  CAO  NAN    26.39  30.0  1
 6B2  Var_03    CAR  CAQ  CAP  CAO   -52.92  30.0  1
 6B2  Var_04    H1   CAK  CAJ  CAI    -1.74  30.0  3
 6B2  Var_05    H5   CAM  NAG  CAH    -1.30  30.0  3
 6B2  Var_06    CBD  SBC  NBA  CAR    87.97  30.0  2
 6B2  Var_07    CBG  CBD  SBC  NBA  -174.01  30.0  1
 6B2  Var_08    CBH  CBG  CBD  SBC   -67.05  30.0  1
 6B2  Var_09    H23  CBH  CBG  CBD  -175.00  30.0  3
 6B2  Var_10    H20  CBI  CBG  CBD    60.03  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
 6B2  chir_01  CAR  NBA  CAQ  CAS  negativ
 6B2  chir_02  CAS  NAN  CAR  CAU  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
 6B2  plan-1  CAS  0.020
 6B2  plan-1  CAU  0.020
 6B2  plan-1  CAV  0.020
 6B2  plan-1  CAW  0.020
 6B2  plan-1  CAX  0.020
 6B2  plan-1  CL   0.020
 6B2  plan-1  CAY  0.020
 6B2  plan-1  CAZ  0.020
 6B2  plan-1  H27  0.020
 6B2  plan-1  H28  0.020
 6B2  plan-1  H29  0.020
 6B2  plan-1  H30  0.020
 6B2  plan-2  CAK  0.020
 6B2  plan-2  CAJ  0.020
 6B2  plan-2  CAI  0.020
 6B2  plan-2  CAH  0.020
 6B2  plan-2  OAL  0.020
 6B2  plan-2  NAG  0.020
 6B2  plan-2  CAM  0.020
 6B2  plan-2  CAD  0.020
 6B2  plan-2  CAC  0.020
 6B2  plan-2  CAE  0.020
 6B2  plan-2  CAF  0.020
 6B2  plan-2  CAA  0.020
 6B2  plan-2  CAB  0.020
 6B2  plan-2  NAN  0.020
 6B2  plan-2  H4   0.020
 6B2  plan-2  H8   0.020
 6B2  plan-2  H9   0.020
 6B2  plan-2  H10  0.020
 6B2  plan-3  CAB  0.020
 6B2  plan-3  NAN  0.020
 6B2  plan-3  CAO  0.020
 6B2  plan-3  OAT  0.020
 6B2  plan-3  CAP  0.020
 6B2  plan-3  CAS  0.020

