# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 16:22:36 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: (4S)-6-chloro-3-{2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]ethyl}-2-methyl-4-phenyl-3,4-dihydroquinazoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=Nc2ccc(Cl)cc2[C@@H](N1CCN3CCN(CC3)C(=O)c4occc4)c5ccccc5
#
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
 WP7  WP7  (4S)-6-chloro-3-{2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]ethyl}-2-methyl-4-phenyl-3,4-dihydroquinazoline  ligand  60  33  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WP7
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
 WP7  CAD   C   CR16  0  -0.320   2.6937  -1.5564   2.0763
 WP7  CAA   C   CR16  0  -0.239   3.2229  -2.6365   2.7728
 WP7  CAB   C   CR16  0  -0.265   4.0804  -3.5195   2.1338
 WP7  CAC   C   CR16  0  -0.237   4.4064  -3.3179   0.7966
 WP7  CAF   C   CR16  0  -0.299   3.8806  -2.2373   0.1055
 WP7  CAE   C   CR6   0   0.184   3.0202  -1.3461   0.7425
 WP7  CAN   C   CR16  0  -0.245   2.4602  -0.1450   0.0027
 WP7  CAM   C   CR66  0   0.101   3.5426   0.8544  -0.3053
 WP7  CAL   C   CR16  0  -0.255   4.1063   1.6105   0.7113
 WP7  CAK   C   CR6   0  -0.053   5.1481   2.4745   0.4208
 WP7  CLA   CL  CL    0  -0.138   5.8573   3.4160   1.6947
 WP7  CAX   C   CR16  0  -0.218   5.6374   2.5926  -0.8732
 WP7  CAY   C   CR16  0  -0.329   5.0592   1.8434  -1.8815
 WP7  CAZ   C   CR66  0   0.185   4.0001   0.9695  -1.6181
 WP7  NBA   N   N     0  -0.520   3.4295   0.2775  -2.6707
 WP7  CBB   C   CR6   0   0.456   2.3463  -0.3919  -2.4413
 WP7  CBC   C   CH3   0  -0.774   1.6809  -1.0402  -3.6170
 WP7  NAO   N   NR6   0  -0.461   1.7777  -0.5431  -1.2226
 WP7  CAP   C   CH2   0  -0.340   0.4851  -1.1746  -1.0243
 WP7  CAQ   C   CH2   0  -0.263  -0.6353  -0.1382  -0.9788
 WP7  NAR   N   NT    0  -0.428  -1.9418  -0.7458  -0.8265
 WP7  CAG   C   CH2   0  -0.275  -2.9957   0.2036  -1.1312
 WP7  CAH   C   CH2   0  -0.330  -4.3701  -0.4454  -1.0735
 WP7  CBD   C   CH2   0  -0.294  -2.1501  -1.3105   0.4959
 WP7  CBE   C   CH2   0  -0.319  -3.5084  -1.9844   0.5717
 WP7  NAS   N   NT    0  -0.462  -4.5762  -1.0619   0.2276
 WP7  CAT   C   C     0   0.497  -5.4241  -0.6259   1.1843
 WP7  OAI   O   O     0  -0.483  -5.2772  -0.8722   2.3757
 WP7  CAU   C   CR5   0   0.212  -6.6173   0.1486   0.7865
 WP7  CBF   C   CR15  0  -0.319  -7.3301   1.0465   1.5161
 WP7  CBG   C   CR15  0  -0.336  -8.4333   1.4330   0.7061
 WP7  CAW   C   CR15  0   0.012  -8.3146   0.7273  -0.4452
 WP7  OAV   O   O     0  -0.406  -7.2207  -0.0524  -0.4069
 WP7  HAD   H   HCR6  0   0.256   2.0192  -0.8722   2.5783
 WP7  HAA   H   HCR6  0   0.258   2.9593  -2.7889   3.8114
 WP7  HAB   H   HCR6  0   0.259   4.4934  -4.3628   2.6720
 WP7  HAC   H   HCR6  0   0.258   5.0741  -4.0045   0.2922
 WP7  HAF   H   HCR6  0   0.257   4.1512  -2.0898  -0.9335
 WP7  HAN   H   HCR6  0   0.288   1.7231   0.3321   0.6586
 WP7  HAL   H   HCR6  0   0.272   3.7418   1.5164   1.7272
 WP7  HAX   H   HCR6  0   0.276   6.4570   3.2634  -1.0924
 WP7  HAY   H   HCR6  0   0.259   5.4217   1.9338  -2.8975
 WP7  HBC1  H   HCH3  0   0.273   2.2513  -0.8091  -4.5117
 WP7  HBC2  H   HCH3  0   0.264   1.6339  -2.1245  -3.5049
 WP7  HBC3  H   HCH3  0   0.262   0.6606  -0.6823  -3.7606
 WP7  HAP1  H   HCH2  0   0.278   0.2849  -1.8986  -1.8110
 WP7  HAP2  H   HCH2  0   0.261   0.5366  -1.7491  -0.0975
 WP7  HAQ1  H   HCH2  0   0.209  -0.4327   0.6007  -0.1847
 WP7  HAQ2  H   HCH2  0   0.244  -0.6269   0.4148  -1.9216
 WP7  HAG1  H   HCH2  0   0.203  -2.9828   1.0648  -0.4407
 WP7  HAG2  H   HCH2  0   0.252  -2.8449   0.5956  -2.1394
 WP7  HBD1  H   HCH2  0   0.249  -1.3919  -2.0664   0.7039
 WP7  HBD2  H   HCH2  0   0.208  -2.0696  -0.5424   1.2839
 WP7  HAH1  H   HCH2  0   0.276  -5.1150   0.3171  -1.2739
 WP7  HAH2  H   HCH2  0   0.247  -4.4562  -1.2100  -1.8502
 WP7  HBE1  H   HCH2  0   0.252  -3.5374  -2.8146  -0.1405
 WP7  HBE2  H   HCH2  0   0.269  -3.6733  -2.3887   1.5661
 WP7  HBF   H   HCR5  0   0.273  -7.0936   1.3945   2.5082
 WP7  HBG   H   HCR5  0   0.272  -9.2140   2.1344   0.9501
 WP7  HAW   H   HCR5  0   0.288  -8.9129   0.6769  -1.3406

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
 WP7  CAD  CAA   aromatic  1.390  0.020  1.390
 WP7  CAD  CAE   aromatic  1.389  0.020  1.389
 WP7  CAA  CAB   aromatic  1.387  0.020  1.387
 WP7  CAB  CAC   aromatic  1.391  0.020  1.391
 WP7  CAC  CAF   aromatic  1.386  0.020  1.386
 WP7  CAF  CAE   aromatic  1.393  0.020  1.393
 WP7  CAE  CAN   single    1.518  0.020  1.518
 WP7  CAN  CAM   single    1.505  0.020  1.505
 WP7  CAN  NAO   single    1.458  0.020  1.458
 WP7  CAM  CAL   aromatic  1.387  0.020  1.387
 WP7  CAM  CAZ   aromatic  1.395  0.020  1.395
 WP7  CAL  CAK   aromatic  1.384  0.020  1.384
 WP7  CAK  CLA   single    1.735  0.020  1.735
 WP7  CAK  CAX   aromatic  1.388  0.020  1.388
 WP7  CAX  CAY   aromatic  1.383  0.020  1.383
 WP7  CAY  CAZ   aromatic  1.398  0.020  1.398
 WP7  CAZ  NBA   single    1.383  0.020  1.383
 WP7  NBA  CBB   double    1.294  0.020  1.294
 WP7  CBB  CBC   single    1.498  0.020  1.498
 WP7  CBB  NAO   single    1.353  0.020  1.353
 WP7  NAO  CAP   single    1.452  0.020  1.452
 WP7  CAP  CAQ   single    1.527  0.020  1.527
 WP7  CAQ  NAR   single    1.449  0.020  1.449
 WP7  NAR  CAG   single    1.451  0.020  1.451
 WP7  NAR  CBD   single    1.453  0.020  1.453
 WP7  CAG  CAH   single    1.521  0.020  1.521
 WP7  CAH  NAS   single    1.454  0.020  1.454
 WP7  CBD  CBE   single    1.518  0.020  1.518
 WP7  CBE  NAS   single    1.452  0.020  1.452
 WP7  NAS  CAT   single    1.351  0.020  1.351
 WP7  CAT  OAI   double    1.225  0.020  1.225
 WP7  CAT  CAU   single    1.477  0.020  1.477
 WP7  CAU  CBF   aromatic  1.359  0.020  1.359
 WP7  CAU  OAV   aromatic  1.352  0.020  1.352
 WP7  CBF  CBG   aromatic  1.422  0.020  1.422
 WP7  CBG  CAW   aromatic  1.356  0.020  1.356
 WP7  CAW  OAV   aromatic  1.344  0.020  1.344
 WP7  CAD  HAD   single    0.930  0.020  1.080
 WP7  CAA  HAA   single    0.930  0.020  1.080
 WP7  CAB  HAB   single    0.930  0.020  1.080
 WP7  CAC  HAC   single    0.930  0.020  1.080
 WP7  CAF  HAF   single    0.930  0.020  1.080
 WP7  CAN  HAN   single    0.970  0.020  1.090
 WP7  CAL  HAL   single    0.930  0.020  1.080
 WP7  CAX  HAX   single    0.930  0.020  1.080
 WP7  CAY  HAY   single    0.930  0.020  1.080
 WP7  CBC  HBC1  single    0.970  0.020  1.090
 WP7  CBC  HBC2  single    0.970  0.020  1.090
 WP7  CBC  HBC3  single    0.970  0.020  1.090
 WP7  CAP  HAP1  single    0.970  0.020  1.090
 WP7  CAP  HAP2  single    0.970  0.020  1.090
 WP7  CAQ  HAQ1  single    0.970  0.020  1.090
 WP7  CAQ  HAQ2  single    0.970  0.020  1.090
 WP7  CAG  HAG1  single    0.970  0.020  1.090
 WP7  CAG  HAG2  single    0.970  0.020  1.090
 WP7  CBD  HBD1  single    0.970  0.020  1.090
 WP7  CBD  HBD2  single    0.970  0.020  1.090
 WP7  CAH  HAH1  single    0.970  0.020  1.090
 WP7  CAH  HAH2  single    0.970  0.020  1.090
 WP7  CBE  HBE1  single    0.970  0.020  1.090
 WP7  CBE  HBE2  single    0.970  0.020  1.090
 WP7  CBF  HBF   single    0.930  0.020  1.080
 WP7  CBG  HBG   single    0.930  0.020  1.080
 WP7  CAW  HAW   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
 WP7  HAD   CAD  CAE   119.69  3.000
 WP7  HAD   CAD  CAA   119.69  3.000
 WP7  CAE   CAD  CAA   120.62  3.000
 WP7  HAA   CAA  CAB   120.21  3.000
 WP7  HAA   CAA  CAD   119.84  3.000
 WP7  CAB   CAA  CAD   119.95  3.000
 WP7  HAB   CAB  CAC   120.10  3.000
 WP7  HAB   CAB  CAA   120.19  3.000
 WP7  CAC   CAB  CAA   119.71  3.000
 WP7  HAC   CAC  CAF   119.74  3.000
 WP7  HAC   CAC  CAB   120.04  3.000
 WP7  CAF   CAC  CAB   120.22  3.000
 WP7  HAF   CAF  CAE   120.37  3.000
 WP7  HAF   CAF  CAC   119.30  3.000
 WP7  CAE   CAF  CAC   120.33  3.000
 WP7  CAN   CAE  CAF   120.75  3.000
 WP7  CAN   CAE  CAD   120.07  3.000
 WP7  CAF   CAE  CAD   119.17  3.000
 WP7  HAN   CAN  NAO   107.88  3.000
 WP7  HAN   CAN  CAM   108.49  3.000
 WP7  NAO   CAN  CAM   110.24  3.000
 WP7  HAN   CAN  CAE   107.51  3.000
 WP7  NAO   CAN  CAE   111.48  3.000
 WP7  CAM   CAN  CAE   111.09  3.000
 WP7  CAZ   CAM  CAL   120.77  3.000
 WP7  CAZ   CAM  CAN   118.90  3.000
 WP7  CAL   CAM  CAN   120.29  3.000
 WP7  HAL   CAL  CAK   120.28  3.000
 WP7  HAL   CAL  CAM   120.22  3.000
 WP7  CAK   CAL  CAM   119.50  3.000
 WP7  CAX   CAK  CLA   119.60  3.000
 WP7  CAX   CAK  CAL   120.92  3.000
 WP7  CLA   CAK  CAL   119.48  3.000
 WP7  HAX   CAX  CAY   120.33  3.000
 WP7  HAX   CAX  CAK   120.58  3.000
 WP7  CAY   CAX  CAK   119.09  3.000
 WP7  HAY   CAY  CAZ   118.86  3.000
 WP7  HAY   CAY  CAX   119.95  3.000
 WP7  CAZ   CAY  CAX   121.19  3.000
 WP7  NBA   CAZ  CAY   118.81  3.000
 WP7  NBA   CAZ  CAM   122.66  3.000
 WP7  CAY   CAZ  CAM   118.52  3.000
 WP7  CBB   NBA  CAZ   118.00  3.000
 WP7  NAO   CBB  CBC   118.15  3.000
 WP7  NAO   CBB  NBA   124.69  3.000
 WP7  CBC   CBB  NBA   117.16  3.000
 WP7  HBC3  CBC  HBC2  107.42  3.000
 WP7  HBC3  CBC  HBC1  108.25  3.000
 WP7  HBC2  CBC  HBC1  108.59  3.000
 WP7  HBC3  CBC  CBB   112.13  3.000
 WP7  HBC2  CBC  CBB   111.62  3.000
 WP7  HBC1  CBC  CBB   108.73  3.000
 WP7  CAP   NAO  CBB   123.06  3.000
 WP7  CAP   NAO  CAN   114.87  3.000
 WP7  CBB   NAO  CAN   121.98  3.000
 WP7  HAP2  CAP  HAP1  105.81  3.000
 WP7  HAP2  CAP  CAQ   111.51  3.000
 WP7  HAP1  CAP  CAQ   109.77  3.000
 WP7  HAP2  CAP  NAO   107.62  3.000
 WP7  HAP1  CAP  NAO   110.76  3.000
 WP7  CAQ   CAP  NAO   111.23  3.000
 WP7  HAQ2  CAQ  HAQ1  106.29  3.000
 WP7  HAQ2  CAQ  NAR   108.05  3.000
 WP7  HAQ1  CAQ  NAR   111.76  3.000
 WP7  HAQ2  CAQ  CAP   108.18  3.000
 WP7  HAQ1  CAQ  CAP   109.95  3.000
 WP7  NAR   CAQ  CAP   112.34  3.000
 WP7  CBD   NAR  CAG   109.95  3.000
 WP7  CBD   NAR  CAQ   112.83  3.000
 WP7  CAG   NAR  CAQ   111.01  3.000
 WP7  HAG2  CAG  HAG1  107.20  3.000
 WP7  HAG2  CAG  CAH   108.23  3.000
 WP7  HAG1  CAG  CAH   108.65  3.000
 WP7  HAG2  CAG  NAR   109.17  3.000
 WP7  HAG1  CAG  NAR   111.76  3.000
 WP7  CAH   CAG  NAR   111.67  3.000
 WP7  HAH2  CAH  HAH1  107.84  3.000
 WP7  HAH2  CAH  NAS   109.14  3.000
 WP7  HAH1  CAH  NAS   111.47  3.000
 WP7  HAH2  CAH  CAG   110.04  3.000
 WP7  HAH1  CAH  CAG   108.28  3.000
 WP7  NAS   CAH  CAG   110.05  3.000
 WP7  HBD2  CBD  HBD1  107.19  3.000
 WP7  HBD2  CBD  CBE   109.79  3.000
 WP7  HBD1  CBD  CBE   107.75  3.000
 WP7  HBD2  CBD  NAR   111.65  3.000
 WP7  HBD1  CBD  NAR   110.07  3.000
 WP7  CBE   CBD  NAR   110.26  3.000
 WP7  HBE2  CBE  HBE1  108.02  3.000
 WP7  HBE2  CBE  NAS   109.98  3.000
 WP7  HBE1  CBE  NAS   107.95  3.000
 WP7  HBE2  CBE  CBD   110.29  3.000
 WP7  HBE1  CBE  CBD   109.15  3.000
 WP7  NAS   CBE  CBD   111.35  3.000
 WP7  CAT   NAS  CBE   119.92  3.000
 WP7  CAT   NAS  CAH   125.85  3.000
 WP7  CBE   NAS  CAH   112.14  3.000
 WP7  CAU   CAT  OAI   117.65  3.000
 WP7  CAU   CAT  NAS   119.05  3.000
 WP7  OAI   CAT  NAS   123.26  3.000
 WP7  OAV   CAU  CBF   109.75  3.000
 WP7  OAV   CAU  CAT   121.35  3.000
 WP7  CBF   CAU  CAT   128.73  3.000
 WP7  HBF   CBF  CBG   127.36  3.000
 WP7  HBF   CBF  CAU   126.33  3.000
 WP7  CBG   CBF  CAU   106.30  3.000
 WP7  HBG   CBG  CAW   126.48  3.000
 WP7  HBG   CBG  CBF   127.59  3.000
 WP7  CAW   CBG  CBF   105.92  3.000
 WP7  HAW   CAW  OAV   116.63  3.000
 WP7  HAW   CAW  CBG   132.94  3.000
 WP7  OAV   CAW  CBG   110.43  3.000
 WP7  CAW   OAV  CAU   107.59  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
 WP7  CONST_01  CAC   CAB  CAA  CAD     0.00   0.0  0
 WP7  CONST_02  CAC   CAF  CAE  CAD     0.00   0.0  0
 WP7  CONST_03  CAF   CAE  CAD  CAA     0.00   0.0  0
 WP7  CONST_04  CAF   CAC  CAB  CAA     0.00   0.0  0
 WP7  CONST_05  CAE   CAD  CAA  CAB     0.00   0.0  0
 WP7  CONST_06  CAE   CAF  CAC  CAB     0.00   0.0  0
 WP7  CONST_07  CAX   CAK  CAL  CAM     0.00   0.0  0
 WP7  CONST_08  CAX   CAY  CAZ  CAM     0.00   0.0  0
 WP7  CONST_09  CAY   CAZ  CAM  CAL     0.00   0.0  0
 WP7  CONST_10  CAY   CAX  CAK  CAL     0.00   0.0  0
 WP7  CONST_11  CAZ   CAM  CAL  CAK     0.00   0.0  0
 WP7  CONST_12  CAZ   CAY  CAX  CAK     0.00   0.0  0
 WP7  CONST_13  CAW   CBG  CBF  CAU     0.00   0.0  0
 WP7  CONST_14  CBG   CAW  OAV  CAU     0.00   0.0  0
 WP7  CONST_15  CAW   OAV  CAU  CBF     0.00   0.0  0
 WP7  CONST_16  OAV   CAW  CBG  CBF     0.00   0.0  0
 WP7  CONST_17  OAV   CAU  CBF  CBG     0.00   0.0  0
 WP7  CONST_18  CAN   CAE  CAD  CAA   180.00   0.0  0
 WP7  CONST_19  CAN   CAE  CAF  CAC   180.00   0.0  0
 WP7  CONST_20  NBA   CBB  NAO  CAN     0.00   0.0  0
 WP7  CONST_21  NAO   CBB  NBA  CAZ     0.00   0.0  0
 WP7  CONST_22  CLA   CAK  CAL  CAM   180.00   0.0  0
 WP7  CONST_23  CAY   CAX  CAK  CLA   180.00   0.0  0
 WP7  CONST_24  CBG   CBF  CAU  CAT   180.00   0.0  0
 WP7  CONST_25  CAW   OAV  CAU  CAT   180.00   0.0  0
 WP7  CONST_27  CAU   CAT  NAS  CBE   180.00   0.0  0
 WP7  CONST_28  CBC   CBB  NAO  CAN   180.00   0.0  0
 WP7  CONST_29  CBC   CBB  NBA  CAZ   180.00   0.0  0
 WP7  CONST_30  CAP   NAO  CBB  NBA   180.00   0.0  0
 WP7  CONST_31  HAB   CAB  CAA  CAD   180.00   0.0  0
 WP7  CONST_32  HAF   CAF  CAE  CAD   180.00   0.0  0
 WP7  CONST_33  HAC   CAC  CAB  CAA   180.00   0.0  0
 WP7  CONST_34  HAD   CAD  CAA  CAB   180.00   0.0  0
 WP7  CONST_35  HAA   CAA  CAB  CAC   180.00   0.0  0
 WP7  CONST_36  HAL   CAL  CAM  CAN     0.00   0.0  0
 WP7  CONST_37  HAY   CAY  CAZ  CAM   180.00   0.0  0
 WP7  CONST_38  HAX   CAX  CAK  CAL   180.00   0.0  0
 WP7  CONST_39  HBG   CBG  CBF  CAU   180.00   0.0  0
 WP7  CONST_40  HAW   CAW  OAV  CAU   180.00   0.0  0
 WP7  CONST_41  HBF   CBF  CBG  CAW   180.00   0.0  0
 WP7  CONST_43  OAI   CAT  NAS  CBE     0.00   0.0  0
 WP7  CONST_44  CAP   NAO  CBB  CBC     0.00   0.0  0
 WP7  Var_01    NAS   CAH  CAG  NAR    55.95  30.0  1
 WP7  Var_02    NAS   CBE  CBD  NAR   -56.43  30.0  1
 WP7  Var_03    CBE   CBD  NAR  CAG    58.01  30.0  1
 WP7  Var_04    CBE   NAS  CAH  CAG   -53.82  30.0  1
 WP7  Var_05    CBD   NAR  CAG  CAH   -58.54  30.0  1
 WP7  Var_06    CBD   CBE  NAS  CAH    54.83  30.0  1
 WP7  Var_07    CBF   CAU  CAT  NAS  -155.20  30.0  2
 WP7  Var_08    CAQ   CAP  NAO  CAN    88.70  30.0  3
 WP7  Var_09    NAR   CAQ  CAP  NAO   178.06  30.0  3
 WP7  Var_10    CAG   NAR  CAQ  CAP  -165.16  30.0  3
 WP7  Var_11    HBC1  CBC  CBB  NBA    -0.83  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
 WP7  chir_01  CAN  CAE  CAM  NAO  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
 WP7  plan-1  CAT  0.020
 WP7  plan-1  CAU  0.020
 WP7  plan-1  CBF  0.020
 WP7  plan-1  CBG  0.020
 WP7  plan-1  CAW  0.020
 WP7  plan-1  OAV  0.020
 WP7  plan-1  HBF  0.020
 WP7  plan-1  HBG  0.020
 WP7  plan-1  HAW  0.020
 WP7  plan-2  CAD  0.020
 WP7  plan-2  CAA  0.020
 WP7  plan-2  CAB  0.020
 WP7  plan-2  CAC  0.020
 WP7  plan-2  CAF  0.020
 WP7  plan-2  CAE  0.020
 WP7  plan-2  CAN  0.020
 WP7  plan-2  HAD  0.020
 WP7  plan-2  HAA  0.020
 WP7  plan-2  HAB  0.020
 WP7  plan-2  HAC  0.020
 WP7  plan-2  HAF  0.020
 WP7  plan-3  CAH  0.020
 WP7  plan-3  CBE  0.020
 WP7  plan-3  NAS  0.020
 WP7  plan-3  CAT  0.020
 WP7  plan-3  OAI  0.020
 WP7  plan-3  CAU  0.020
 WP7  plan-4  CAN  0.020
 WP7  plan-4  CAM  0.020
 WP7  plan-4  CAL  0.020
 WP7  plan-4  CAK  0.020
 WP7  plan-4  CLA  0.020
 WP7  plan-4  CAX  0.020
 WP7  plan-4  CAY  0.020
 WP7  plan-4  CAZ  0.020
 WP7  plan-4  NBA  0.020
 WP7  plan-4  CBB  0.020
 WP7  plan-4  CBC  0.020
 WP7  plan-4  NAO  0.020
 WP7  plan-4  CAP  0.020
 WP7  plan-4  HAL  0.020
 WP7  plan-4  HAX  0.020
 WP7  plan-4  HAY  0.020

