# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 06:47:00 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: 3-({3-methyl-2-[(2,3,4-trifluorophenoxy)methyl]-1-benzofuran-4-yl}oxy)-N-(pyridin-3-ylmethyl)propan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(COc2ccc(F)c(F)c2F)oc3cccc(OCCCNCc4cccnc4)c13
#
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
 2XQ  2XQ  3-({3-methyl-2-[(2,3,4-trifluorophenoxy)methyl]-1-benzofuran-4-yl}oxy)-N-(pyridin-3-ylmethyl)propan-1-amine  ligand  56  33  .  2022-07-22  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_2XQ
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
 2XQ  CAH   C  CR16  0  -0.160   -9.4814  -1.2937   0.8392
 2XQ  CAE   C  CR16  0  -0.293  -10.1402  -2.4921   1.0748
 2XQ  CAG   C  CR16  0  -0.073   -9.7161  -3.6224   0.3985
 2XQ  NAS   N  N     0  -0.412   -8.7043  -3.6154  -0.4665
 2XQ  CAM   C  CR16  0  -0.081   -8.0838  -2.4636  -0.6791
 2XQ  CAX   C  CR6   0   0.003   -8.4280  -1.2627  -0.0619
 2XQ  CAQ   C  CH2   0  -0.316   -7.6562  -0.0087  -0.3577
 2XQ  NAT   N  NH1   0  -0.587   -6.2707  -0.1572   0.0458
 2XQ  CAO   C  CH2   0  -0.246   -5.4615   1.0021  -0.2738
 2XQ  CAN   C  CH2   0  -0.468   -4.0124   0.7607   0.1122
 2XQ  CAP   C  CH2   0  -0.153   -3.1490   1.9598  -0.2192
 2XQ  OAU   O  O2    0  -0.458   -1.8150   1.6533   0.1244
 2XQ  CBD   C  CR6   0   0.313   -0.8606   2.5730  -0.0986
 2XQ  CAI   C  CR16  0  -0.383   -1.0766   3.8476  -0.5996
 2XQ  CAF   C  CR16  0  -0.226   -0.0056   4.7310  -0.7943
 2XQ  CAL   C  CR16  0  -0.343    1.2987   4.3884  -0.5046
 2XQ  CBF   C  CR56  0   0.382    1.4857   3.1074  -0.0059
 2XQ  OAW   O  O     0  -0.450    2.6614   2.5578   0.3426
 2XQ  CBG   C  CR56  0  -0.025    0.4554   2.1968   0.2043
 2XQ  CAZ   C  CR5   0   0.004    1.0758   1.0022   0.7147
 2XQ  CAA   C  CH3   0  -0.727    0.4048  -0.2747   1.0832
 2XQ  CBE   C  CR5   0   0.325    2.3964   1.2909   0.7695
 2XQ  CAR   C  CH2   0  -0.298    3.5614   0.4887   1.1951
 2XQ  OAV   O  O2    0  -0.439    4.2771   0.0847   0.0405
 2XQ  CBC   C  CR6   0   0.253    5.4099  -0.6120   0.2155
 2XQ  CAK   C  CR16  0  -0.357    5.9300  -1.0385   1.4305
 2XQ  CAJ   C  CR16  0  -0.396    7.1181  -1.7608   1.4824
 2XQ  CAY   C  CR6   0   0.397    7.7908  -2.0632   0.3237
 2XQ  FAB   F  F     0  -0.296    8.9310  -2.7547   0.3486
 2XQ  CBA   C  CR6   0   0.279    7.2871  -1.6473  -0.9007
 2XQ  FAC   F  F     0  -0.286    7.9345  -1.9331  -2.0241
 2XQ  CBB   C  CR6   0   0.347    6.1115  -0.9296  -0.9504
 2XQ  FAD   F  F     0  -0.282    5.6419  -0.5343  -2.1279
 2XQ  HAH   H  HCR6  0   0.247   -9.7889  -0.3935   1.3563
 2XQ  HAE   H  HCR6  0   0.257  -10.9640  -2.5480   1.7718
 2XQ  HAG   H  HCR6  0   0.251  -10.2106  -4.5739   0.5590
 2XQ  HAM   H  HCR6  0   0.242   -7.2579  -2.4811  -1.3836
 2XQ  HAQ1  H  HCH2  0   0.233   -7.6737   0.1852  -1.4346
 2XQ  HAQ2  H  HCH2  0   0.212   -8.1575   0.8511   0.1099
 2XQ  HAT   H  HNH1  0   0.330   -6.2432  -0.3023   1.0488
 2XQ  HAO1  H  HCH2  0   0.212   -5.5291   1.1782  -1.3520
 2XQ  HAO2  H  HCH2  0   0.197   -5.8323   1.9196   0.2082
 2XQ  HAN1  H  HCH2  0   0.228   -3.9416   0.5571   1.1847
 2XQ  HAN2  H  HCH2  0   0.231   -3.6382  -0.1218  -0.4120
 2XQ  HAP1  H  HCH2  0   0.204   -3.2220   2.1970  -1.2884
 2XQ  HAP2  H  HCH2  0   0.206   -3.4973   2.8402   0.3350
 2XQ  HAI   H  HCR6  0   0.243   -2.0713   4.1886  -0.8489
 2XQ  HAF   H  HCR6  0   0.230   -0.2197   5.7155  -1.1883
 2XQ  HAL   H  HCR6  0   0.238    2.1225   5.0702  -0.6592
 2XQ  HAA1  H  HCH3  0   0.244   -0.1081  -0.7090   0.2256
 2XQ  HAA2  H  HCH3  0   0.218    1.1171  -1.0127   1.4486
 2XQ  HAA3  H  HCH3  0   0.239   -0.3434  -0.1192   1.8595
 2XQ  HAR1  H  HCH2  0   0.235    4.2096   1.0766   1.8564
 2XQ  HAR2  H  HCH2  0   0.224    3.2136  -0.3823   1.7608
 2XQ  HAK   H  HCR6  0   0.264    5.4248  -0.8199   2.3599
 2XQ  HAJ   H  HCR6  0   0.265    7.5171  -2.0851   2.4333

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
 2XQ  CAH  CAE   aromatic  1.388  0.020  1.388
 2XQ  CAH  CAX   aromatic  1.387  0.020  1.387
 2XQ  CAE  CAG   aromatic  1.384  0.020  1.384
 2XQ  CAG  NAS   aromatic  1.331  0.020  1.331
 2XQ  NAS  CAM   aromatic  1.325  0.020  1.325
 2XQ  CAM  CAX   aromatic  1.393  0.020  1.393
 2XQ  CAX  CAQ   single    1.502  0.020  1.502
 2XQ  CAQ  NAT   single    1.451  0.020  1.451
 2XQ  NAT  CAO   single    1.449  0.020  1.449
 2XQ  CAO  CAN   single    1.519  0.020  1.519
 2XQ  CAN  CAP   single    1.514  0.020  1.514
 2XQ  CAP  OAU   single    1.411  0.020  1.411
 2XQ  OAU  CBD   single    1.344  0.020  1.344
 2XQ  CBD  CAI   aromatic  1.386  0.020  1.386
 2XQ  CBD  CBG   aromatic  1.402  0.020  1.402
 2XQ  CAI  CAF   aromatic  1.402  0.020  1.402
 2XQ  CAF  CAL   aromatic  1.379  0.020  1.379
 2XQ  CAL  CBF   aromatic  1.387  0.020  1.387
 2XQ  CBF  OAW   aromatic  1.344  0.020  1.344
 2XQ  CBF  CBG   aromatic  1.391  0.020  1.391
 2XQ  OAW  CBE   aromatic  1.363  0.020  1.363
 2XQ  CBG  CAZ   aromatic  1.440  0.020  1.440
 2XQ  CAZ  CAA   single    1.489  0.020  1.489
 2XQ  CAZ  CBE   aromatic  1.353  0.020  1.353
 2XQ  CBE  CAR   single    1.477  0.020  1.477
 2XQ  CAR  OAV   single    1.417  0.020  1.417
 2XQ  OAV  CBC   single    1.341  0.020  1.341
 2XQ  CBC  CAK   aromatic  1.389  0.020  1.389
 2XQ  CBC  CBB   aromatic  1.397  0.020  1.397
 2XQ  CAK  CAJ   aromatic  1.391  0.020  1.391
 2XQ  CAJ  CAY   aromatic  1.374  0.020  1.374
 2XQ  CAY  FAB   single    1.334  0.020  1.334
 2XQ  CAY  CBA   aromatic  1.388  0.020  1.388
 2XQ  CBA  FAC   single    1.328  0.020  1.328
 2XQ  CBA  CBB   aromatic  1.378  0.020  1.378
 2XQ  CBB  FAD   single    1.328  0.020  1.328
 2XQ  CAH  HAH   single    0.930  0.020  1.080
 2XQ  CAE  HAE   single    0.930  0.020  1.080
 2XQ  CAG  HAG   single    0.930  0.020  1.080
 2XQ  CAM  HAM   single    0.930  0.020  1.080
 2XQ  CAQ  HAQ1  single    0.970  0.020  1.090
 2XQ  CAQ  HAQ2  single    0.970  0.020  1.090
 2XQ  NAT  HAT   single    0.890  0.020  1.040
 2XQ  CAO  HAO1  single    0.970  0.020  1.090
 2XQ  CAO  HAO2  single    0.970  0.020  1.090
 2XQ  CAN  HAN1  single    0.970  0.020  1.090
 2XQ  CAN  HAN2  single    0.970  0.020  1.090
 2XQ  CAP  HAP1  single    0.970  0.020  1.090
 2XQ  CAP  HAP2  single    0.970  0.020  1.090
 2XQ  CAI  HAI   single    0.930  0.020  1.080
 2XQ  CAF  HAF   single    0.930  0.020  1.080
 2XQ  CAL  HAL   single    0.930  0.020  1.080
 2XQ  CAA  HAA1  single    0.970  0.020  1.090
 2XQ  CAA  HAA2  single    0.970  0.020  1.090
 2XQ  CAA  HAA3  single    0.970  0.020  1.090
 2XQ  CAR  HAR1  single    0.970  0.020  1.090
 2XQ  CAR  HAR2  single    0.970  0.020  1.090
 2XQ  CAK  HAK   single    0.930  0.020  1.080
 2XQ  CAJ  HAJ   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
 2XQ  HAH   CAH  CAX   120.50  3.000
 2XQ  HAH   CAH  CAE   120.14  3.000
 2XQ  CAX   CAH  CAE   119.36  3.000
 2XQ  HAE   CAE  CAG   120.45  3.000
 2XQ  HAE   CAE  CAH   121.07  3.000
 2XQ  CAG   CAE  CAH   118.48  3.000
 2XQ  HAG   CAG  NAS   116.58  3.000
 2XQ  HAG   CAG  CAE   120.31  3.000
 2XQ  NAS   CAG  CAE   123.11  3.000
 2XQ  CAM   NAS  CAG   117.69  3.000
 2XQ  HAM   CAM  CAX   119.28  3.000
 2XQ  HAM   CAM  NAS   116.51  3.000
 2XQ  CAX   CAM  NAS   124.21  3.000
 2XQ  CAQ   CAX  CAM   120.36  3.000
 2XQ  CAQ   CAX  CAH   122.48  3.000
 2XQ  CAM   CAX  CAH   117.15  3.000
 2XQ  HAQ2  CAQ  HAQ1  105.82  3.000
 2XQ  HAQ2  CAQ  NAT   113.40  3.000
 2XQ  HAQ1  CAQ  NAT   107.89  3.000
 2XQ  HAQ2  CAQ  CAX   109.56  3.000
 2XQ  HAQ1  CAQ  CAX   109.48  3.000
 2XQ  NAT   CAQ  CAX   110.52  3.000
 2XQ  HAT   NAT  CAO   108.51  3.000
 2XQ  HAT   NAT  CAQ   108.40  3.000
 2XQ  CAO   NAT  CAQ   112.95  3.000
 2XQ  HAO2  CAO  HAO1  106.05  3.000
 2XQ  HAO2  CAO  CAN   110.04  3.000
 2XQ  HAO1  CAO  CAN   109.56  3.000
 2XQ  HAO2  CAO  NAT   112.46  3.000
 2XQ  HAO1  CAO  NAT   108.14  3.000
 2XQ  CAN   CAO  NAT   110.45  3.000
 2XQ  HAN2  CAN  HAN1  107.34  3.000
 2XQ  HAN2  CAN  CAP   109.83  3.000
 2XQ  HAN1  CAN  CAP   108.97  3.000
 2XQ  HAN2  CAN  CAO   109.46  3.000
 2XQ  HAN1  CAN  CAO   109.90  3.000
 2XQ  CAP   CAN  CAO   111.25  3.000
 2XQ  HAP2  CAP  HAP1  107.31  3.000
 2XQ  HAP2  CAP  OAU   110.58  3.000
 2XQ  HAP1  CAP  OAU   110.31  3.000
 2XQ  HAP2  CAP  CAN   110.11  3.000
 2XQ  HAP1  CAP  CAN   110.27  3.000
 2XQ  OAU   CAP  CAN   108.28  3.000
 2XQ  CBD   OAU  CAP   118.83  3.000
 2XQ  CBG   CBD  CAI   118.10  3.000
 2XQ  CBG   CBD  OAU   116.56  3.000
 2XQ  CAI   CBD  OAU   125.34  3.000
 2XQ  HAI   CAI  CAF   118.18  3.000
 2XQ  HAI   CAI  CBD   121.12  3.000
 2XQ  CAF   CAI  CBD   120.70  3.000
 2XQ  HAF   CAF  CAL   119.32  3.000
 2XQ  HAF   CAF  CAI   118.22  3.000
 2XQ  CAL   CAF  CAI   122.45  3.000
 2XQ  HAL   CAL  CBF   122.10  3.000
 2XQ  HAL   CAL  CAF   122.29  3.000
 2XQ  CBF   CAL  CAF   115.62  3.000
 2XQ  CBG   CBF  OAW   109.94  3.000
 2XQ  CBG   CBF  CAL   123.98  3.000
 2XQ  OAW   CBF  CAL   126.07  3.000
 2XQ  CBE   OAW  CBF   106.94  3.000
 2XQ  CAZ   CBG  CBF   106.12  3.000
 2XQ  CAZ   CBG  CBD   134.74  3.000
 2XQ  CBF   CBG  CBD   119.14  3.000
 2XQ  CBE   CAZ  CAA   127.80  3.000
 2XQ  CBE   CAZ  CBG   104.95  3.000
 2XQ  CAA   CAZ  CBG   127.25  3.000
 2XQ  HAA3  CAA  HAA2  107.87  3.000
 2XQ  HAA3  CAA  HAA1  107.13  3.000
 2XQ  HAA2  CAA  HAA1  107.57  3.000
 2XQ  HAA3  CAA  CAZ   111.31  3.000
 2XQ  HAA2  CAA  CAZ   111.69  3.000
 2XQ  HAA1  CAA  CAZ   111.05  3.000
 2XQ  CAR   CBE  CAZ   131.73  3.000
 2XQ  CAR   CBE  OAW   116.22  3.000
 2XQ  CAZ   CBE  OAW   112.05  3.000
 2XQ  HAR2  CAR  HAR1  107.61  3.000
 2XQ  HAR2  CAR  OAV   110.75  3.000
 2XQ  HAR1  CAR  OAV   110.21  3.000
 2XQ  HAR2  CAR  CBE   109.29  3.000
 2XQ  HAR1  CAR  CBE   110.41  3.000
 2XQ  OAV   CAR  CBE   108.56  3.000
 2XQ  CBC   OAV  CAR   117.92  3.000
 2XQ  CBB   CBC  CAK   118.18  3.000
 2XQ  CBB   CBC  OAV   115.68  3.000
 2XQ  CAK   CBC  OAV   126.15  3.000
 2XQ  HAK   CAK  CAJ   118.18  3.000
 2XQ  HAK   CAK  CBC   121.03  3.000
 2XQ  CAJ   CAK  CBC   120.78  3.000
 2XQ  HAJ   CAJ  CAY   119.68  3.000
 2XQ  HAJ   CAJ  CAK   120.25  3.000
 2XQ  CAY   CAJ  CAK   120.07  3.000
 2XQ  CBA   CAY  FAB   118.83  3.000
 2XQ  CBA   CAY  CAJ   120.04  3.000
 2XQ  FAB   CAY  CAJ   121.14  3.000
 2XQ  CBB   CBA  FAC   119.83  3.000
 2XQ  CBB   CBA  CAY   119.83  3.000
 2XQ  FAC   CBA  CAY   120.33  3.000
 2XQ  FAD   CBB  CBA   119.25  3.000
 2XQ  FAD   CBB  CBC   119.65  3.000
 2XQ  CBA   CBB  CBC   121.10  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
 2XQ  CONST_01  NAS   CAG  CAE  CAH     0.00   0.0  0
 2XQ  CONST_02  NAS   CAM  CAX  CAH     0.00   0.0  0
 2XQ  CONST_03  CAM   CAX  CAH  CAE     0.00   0.0  0
 2XQ  CONST_04  CAM   NAS  CAG  CAE     0.00   0.0  0
 2XQ  CONST_05  CAX   CAH  CAE  CAG     0.00   0.0  0
 2XQ  CONST_06  CAX   CAM  NAS  CAG     0.00   0.0  0
 2XQ  CONST_07  CAL   CAF  CAI  CBD     0.00   0.0  0
 2XQ  CONST_08  CAL   CBF  CBG  CBD     0.00   0.0  0
 2XQ  CONST_09  OAW   CBF  CBG  CBD   180.00   0.0  0
 2XQ  CONST_10  CBE   CAZ  CBG  CBD   180.00   0.0  0
 2XQ  CONST_11  CBF   CBG  CBD  CAI     0.00   0.0  0
 2XQ  CONST_12  CAZ   CBG  CBD  CAI   180.00   0.0  0
 2XQ  CONST_13  CBF   CAL  CAF  CAI     0.00   0.0  0
 2XQ  CONST_14  CBG   CBD  CAI  CAF     0.00   0.0  0
 2XQ  CONST_15  OAW   CBF  CAL  CAF   180.00   0.0  0
 2XQ  CONST_16  CBG   CBF  CAL  CAF     0.00   0.0  0
 2XQ  CONST_17  CBE   OAW  CBF  CAL   180.00   0.0  0
 2XQ  CONST_18  CAZ   CBG  CBF  CAL   180.00   0.0  0
 2XQ  CONST_19  CAZ   CBE  OAW  CBF     0.00   0.0  0
 2XQ  CONST_20  CBE   CAZ  CBG  CBF     0.00   0.0  0
 2XQ  CONST_21  CAZ   CBG  CBF  OAW     0.00   0.0  0
 2XQ  CONST_22  CBG   CAZ  CBE  OAW     0.00   0.0  0
 2XQ  CONST_23  CBE   OAW  CBF  CBG     0.00   0.0  0
 2XQ  CONST_24  CAY   CAJ  CAK  CBC     0.00   0.0  0
 2XQ  CONST_25  CAY   CBA  CBB  CBC     0.00   0.0  0
 2XQ  CONST_26  CBA   CBB  CBC  CAK     0.00   0.0  0
 2XQ  CONST_27  CBA   CAY  CAJ  CAK     0.00   0.0  0
 2XQ  CONST_28  CBB   CBC  CAK  CAJ     0.00   0.0  0
 2XQ  CONST_29  CBB   CBA  CAY  CAJ     0.00   0.0  0
 2XQ  CONST_30  CAQ   CAX  CAH  CAE   180.00   0.0  0
 2XQ  CONST_31  CAQ   CAX  CAM  NAS   180.00   0.0  0
 2XQ  CONST_32  CAF   CAI  CBD  OAU   180.00   0.0  0
 2XQ  CONST_33  CBF   CBG  CBD  OAU   180.00   0.0  0
 2XQ  CONST_34  CAZ   CBG  CBD  OAU     0.00   0.0  0
 2XQ  CONST_35  CAA   CAZ  CBG  CBD     0.00   0.0  0
 2XQ  CONST_36  CAR   CBE  OAW  CBF   180.00   0.0  0
 2XQ  CONST_37  CAA   CAZ  CBG  CBF   180.00   0.0  0
 2XQ  CONST_38  CAA   CAZ  CBE  OAW   180.00   0.0  0
 2XQ  CONST_39  CAR   CBE  CAZ  CBG   180.00   0.0  0
 2XQ  CONST_40  CAJ   CAK  CBC  OAV   180.00   0.0  0
 2XQ  CONST_41  CBA   CBB  CBC  OAV   180.00   0.0  0
 2XQ  CONST_42  FAC   CBA  CBB  CBC   180.00   0.0  0
 2XQ  CONST_43  FAD   CBB  CBC  CAK   180.00   0.0  0
 2XQ  CONST_44  FAB   CAY  CAJ  CAK   180.00   0.0  0
 2XQ  CONST_45  FAC   CBA  CAY  CAJ   180.00   0.0  0
 2XQ  CONST_46  FAD   CBB  CBA  CAY   180.00   0.0  0
 2XQ  CONST_47  CBB   CBA  CAY  FAB   180.00   0.0  0
 2XQ  CONST_48  HAG   CAG  CAE  CAH   180.00   0.0  0
 2XQ  CONST_49  HAM   CAM  CAX  CAH   180.00   0.0  0
 2XQ  CONST_50  HAH   CAH  CAE  CAG   180.00   0.0  0
 2XQ  CONST_51  HAE   CAE  CAG  NAS   180.00   0.0  0
 2XQ  CONST_52  HAF   CAF  CAI  CBD   180.00   0.0  0
 2XQ  CONST_53  HAL   CAL  CAF  CAI   180.00   0.0  0
 2XQ  CONST_54  HAI   CAI  CAF  CAL   180.00   0.0  0
 2XQ  CONST_55  HAJ   CAJ  CAK  CBC   180.00   0.0  0
 2XQ  CONST_56  HAK   CAK  CAJ  CAY   180.00   0.0  0
 2XQ  Var_01    NAT   CAQ  CAX  CAH   116.64  30.0  2
 2XQ  Var_02    CAI   CBD  OAU  CAP     2.73  30.0  2
 2XQ  Var_03    OAV   CAR  CBE  OAW   -74.39  30.0  2
 2XQ  Var_04    CAK   CBC  OAV  CAR     3.25  30.0  2
 2XQ  Var_05    HAA1  CAA  CAZ  CBG    60.25  30.0  2
 2XQ  Var_06    CAO   NAT  CAQ  CAX   177.27  30.0  3
 2XQ  Var_07    HAP1  CAP  OAU  CBD    58.48  30.0  1
 2XQ  Var_08    CAN   CAO  NAT  CAQ  -177.33  30.0  3
 2XQ  Var_09    CAP   CAN  CAO  NAT   179.77  30.0  3
 2XQ  Var_10    OAU   CAP  CAN  CAO  -178.18  30.0  3

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
 2XQ  plan-1  CAH  0.020
 2XQ  plan-1  CAE  0.020
 2XQ  plan-1  CAG  0.020
 2XQ  plan-1  NAS  0.020
 2XQ  plan-1  CAM  0.020
 2XQ  plan-1  CAX  0.020
 2XQ  plan-1  CAQ  0.020
 2XQ  plan-1  HAH  0.020
 2XQ  plan-1  HAE  0.020
 2XQ  plan-1  HAG  0.020
 2XQ  plan-1  HAM  0.020
 2XQ  plan-2  OAV  0.020
 2XQ  plan-2  CBC  0.020
 2XQ  plan-2  CAK  0.020
 2XQ  plan-2  CAJ  0.020
 2XQ  plan-2  CAY  0.020
 2XQ  plan-2  FAB  0.020
 2XQ  plan-2  CBA  0.020
 2XQ  plan-2  FAC  0.020
 2XQ  plan-2  CBB  0.020
 2XQ  plan-2  FAD  0.020
 2XQ  plan-2  HAK  0.020
 2XQ  plan-2  HAJ  0.020
 2XQ  plan-3  OAU  0.020
 2XQ  plan-3  CBD  0.020
 2XQ  plan-3  CAI  0.020
 2XQ  plan-3  CAF  0.020
 2XQ  plan-3  CAL  0.020
 2XQ  plan-3  CBF  0.020
 2XQ  plan-3  OAW  0.020
 2XQ  plan-3  CBG  0.020
 2XQ  plan-3  CAZ  0.020
 2XQ  plan-3  CAA  0.020
 2XQ  plan-3  CBE  0.020
 2XQ  plan-3  CAR  0.020
 2XQ  plan-3  HAI  0.020
 2XQ  plan-3  HAF  0.020
 2XQ  plan-3  HAL  0.020

