# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 01:32:18 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: 1-{5-[(3'-methylbiphenyl-4-yl)oxy]pentyl}-3-(pyridin-4-yl)imidazolidin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(c1)c2ccc(OCCCCCN3CCN(C3=O)c4ccncc4)cc2
#
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
 JF0  JF0  1-{5-[(3'-methylbiphenyl-4-yl)oxy]pentyl}-3-(pyridin-4-yl)imidazolidin-2-one  ligand  60  31  .  2022-07-25  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_JF0
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
 JF0  CAA   C  CH3   0  -0.722  -10.4138   1.2140  -2.2995
 JF0  CAY   C  CR6   0   0.117   -9.8080   0.5305  -1.1077
 JF0  CAN   C  CR16  0  -0.370   -8.4262   0.4182  -0.9848
 JF0  CAF   C  CR16  0  -0.317  -10.6121  -0.0319  -0.1193
 JF0  CAC   C  CR16  0  -0.225  -10.0396  -0.6913   0.9596
 JF0  CAG   C  CR16  0  -0.338   -8.6615  -0.7944   1.0695
 JF0  CBB   C  CR6   0   0.119   -7.8315  -0.2383   0.0940
 JF0  CBA   C  CR6   0   0.065   -6.3624  -0.3349   0.2047
 JF0  CAM   C  CR16  0  -0.296   -5.7481  -1.4617   0.7609
 JF0  CAK   C  CR16  0  -0.334   -4.3747  -1.5543   0.8719
 JF0  CAL   C  CR16  0  -0.300   -5.5324   0.6917  -0.2374
 JF0  CAJ   C  CR16  0  -0.368   -4.1496   0.6159  -0.1349
 JF0  CAZ   C  CR6   0   0.376   -3.5573  -0.5128   0.4270
 JF0  OAW   O  O2    0  -0.475   -2.2317  -0.6818   0.5825
 JF0  CAR   C  CH2   0  -0.170   -1.3547   0.3507   0.1583
 JF0  CAP   C  CH2   0  -0.455    0.0631  -0.0516   0.5039
 JF0  CAO   C  CH2   0  -0.432    1.0610   1.0129   0.0640
 JF0  CAQ   C  CH2   0  -0.436    2.4963   0.6514   0.4221
 JF0  CAS   C  CH2   0  -0.289    3.4775   1.7262  -0.0341
 JF0  NBD   N  NR5   0  -0.509    4.8506   1.4455   0.3119
 JF0  CAX   C  CR5   0   0.750    5.6350   0.6333  -0.4327
 JF0  OAB   O  O     0  -0.501    5.3784   0.2113  -1.5443
 JF0  CAT   C  CH2   0  -0.290    5.3513   1.5994   1.6578
 JF0  CAU   C  CH2   0  -0.319    6.8146   1.1998   1.5036
 JF0  NBE   N  NR5   0  -0.626    6.7947   0.3882   0.2950
 JF0  CBC   C  CR6   0   0.463    7.9104  -0.2898  -0.1498
 JF0  CAH   C  CR16  0  -0.377    7.9028  -1.1775  -1.2343
 JF0  CAD   C  CR16  0  -0.073    9.0785  -1.8198  -1.5753
 JF0  NAV   N  N     0  -0.420   10.2403  -1.6676  -0.9460
 JF0  CAE   C  CR16  0  -0.070   10.2393  -0.8310   0.0843
 JF0  CAI   C  CR16  0  -0.417    9.1291  -0.1300   0.5196
 JF0  HAA1  H  HCH3  0   0.249  -10.5387   0.5145  -3.1287
 JF0  HAA2  H  HCH3  0   0.243  -11.3970   1.6229  -2.0691
 JF0  HAA3  H  HCH3  0   0.243   -9.7847   2.0288  -2.6570
 JF0  HAN   H  HCR6  0   0.243   -7.8008   0.8430  -1.7626
 JF0  HAF   H  HCR6  0   0.247  -11.6904   0.0493  -0.1917
 JF0  HAC   H  HCR6  0   0.253  -10.6711  -1.1175   1.7287
 JF0  HAG   H  HCR6  0   0.249   -8.2315  -1.2874   1.9324
 JF0  HAM   H  HCR6  0   0.254   -6.3498  -2.2954   1.1009
 JF0  HAL   H  HCR6  0   0.256   -5.9638   1.5918  -0.6569
 JF0  HAK   H  HCR6  0   0.262   -3.9230  -2.4405   1.2999
 JF0  HAJ   H  HCR6  0   0.280   -3.5596   1.4497  -0.4901
 JF0  HAR1  H  HCH2  0   0.221   -1.4533   0.5110  -0.9217
 JF0  HAR2  H  HCH2  0   0.221   -1.6108   1.2931   0.6561
 JF0  HAP1  H  HCH2  0   0.231    0.1449  -0.2089   1.5833
 JF0  HAP2  H  HCH2  0   0.232    0.3051  -1.0032   0.0219
 JF0  HAO1  H  HCH2  0   0.224    0.9820   1.1640  -1.0177
 JF0  HAO2  H  HCH2  0   0.224    0.8007   1.9709   0.5262
 JF0  HAQ1  H  HCH2  0   0.227    2.5770   0.5094   1.5040
 JF0  HAQ2  H  HCH2  0   0.229    2.7659  -0.3022  -0.0408
 JF0  HAS1  H  HCH2  0   0.252    3.4138   1.8564  -1.1154
 JF0  HAS2  H  HCH2  0   0.249    3.2157   2.6883   0.4124
 JF0  HAT   H  HCH2  0   0.266    5.2414   2.6252   2.0082
 JF0  HAU   H  HCH2  0   0.266    7.4598   2.0729   1.3753
 JF0  HAH   H  HCR6  0   0.284    7.0117  -1.3779  -1.8043
 JF0  HAI   H  HCR6  0   0.286    9.2333   0.5342   1.3652
 JF0  HAD   H  HCR6  0   0.261    9.0713  -2.5066  -2.4147
 JF0  HAE   H  HCR6  0   0.263   11.1813  -0.6990   0.6056
 JF0  HAR   H  HCH2  0   0.251    4.8293   0.9422   2.3596
 JF0  HAS   H  HCH2  0   0.275    7.1724   0.6298   2.3596

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
 JF0  CAA  CAY   single    1.501  0.020  1.501
 JF0  CAY  CAN   aromatic  1.392  0.020  1.392
 JF0  CAY  CAF   aromatic  1.393  0.020  1.393
 JF0  CAN  CBB   aromatic  1.396  0.020  1.396
 JF0  CAF  CAC   aromatic  1.388  0.020  1.388
 JF0  CAC  CAG   aromatic  1.386  0.020  1.386
 JF0  CAG  CBB   aromatic  1.396  0.020  1.396
 JF0  CBB  CBA   single    1.476  0.020  1.476
 JF0  CBA  CAM   aromatic  1.399  0.020  1.399
 JF0  CBA  CAL   aromatic  1.392  0.020  1.392
 JF0  CAM  CAK   aromatic  1.381  0.020  1.381
 JF0  CAK  CAZ   aromatic  1.397  0.020  1.397
 JF0  CAL  CAJ   aromatic  1.389  0.020  1.389
 JF0  CAJ  CAZ   aromatic  1.393  0.020  1.393
 JF0  CAZ  OAW   single    1.345  0.020  1.345
 JF0  OAW  CAR   single    1.420  0.020  1.420
 JF0  CAR  CAP   single    1.514  0.020  1.514
 JF0  CAP  CAO   single    1.524  0.020  1.524
 JF0  CAO  CAQ   single    1.523  0.020  1.523
 JF0  CAQ  CAS   single    1.525  0.020  1.525
 JF0  CAS  NBD   single    1.444  0.020  1.444
 JF0  NBD  CAX   single    1.353  0.020  1.353
 JF0  NBD  CAT   single    1.444  0.020  1.444
 JF0  CAX  OAB   double    1.216  0.020  1.216
 JF0  CAX  NBE   single    1.391  0.020  1.391
 JF0  CAT  CAU   single    1.525  0.020  1.525
 JF0  CAU  NBE   single    1.456  0.020  1.456
 JF0  NBE  CBC   single    1.379  0.020  1.379
 JF0  CBC  CAH   aromatic  1.401  0.020  1.401
 JF0  CBC  CAI   aromatic  1.400  0.020  1.400
 JF0  CAH  CAD   aromatic  1.382  0.020  1.382
 JF0  CAD  NAV   aromatic  1.330  0.020  1.330
 JF0  NAV  CAE   aromatic  1.327  0.020  1.327
 JF0  CAE  CAI   aromatic  1.383  0.020  1.383
 JF0  CAA  HAA1  single    0.970  0.020  1.090
 JF0  CAA  HAA2  single    0.970  0.020  1.090
 JF0  CAA  HAA3  single    0.970  0.020  1.090
 JF0  CAN  HAN   single    0.930  0.020  1.080
 JF0  CAF  HAF   single    0.930  0.020  1.080
 JF0  CAC  HAC   single    0.930  0.020  1.080
 JF0  CAG  HAG   single    0.930  0.020  1.080
 JF0  CAM  HAM   single    0.930  0.020  1.080
 JF0  CAL  HAL   single    0.930  0.020  1.080
 JF0  CAK  HAK   single    0.930  0.020  1.080
 JF0  CAJ  HAJ   single    0.930  0.020  1.080
 JF0  CAR  HAR1  single    0.970  0.020  1.090
 JF0  CAR  HAR2  single    0.970  0.020  1.090
 JF0  CAP  HAP1  single    0.970  0.020  1.090
 JF0  CAP  HAP2  single    0.970  0.020  1.090
 JF0  CAO  HAO1  single    0.970  0.020  1.090
 JF0  CAO  HAO2  single    0.970  0.020  1.090
 JF0  CAQ  HAQ1  single    0.970  0.020  1.090
 JF0  CAQ  HAQ2  single    0.970  0.020  1.090
 JF0  CAS  HAS1  single    0.970  0.020  1.090
 JF0  CAS  HAS2  single    0.970  0.020  1.090
 JF0  CAT  HAT   single    0.970  0.020  1.090
 JF0  CAU  HAU   single    0.970  0.020  1.090
 JF0  CAT  HAR   single    0.970  0.020  1.090
 JF0  CAU  HAS   single    0.970  0.020  1.090
 JF0  CAH  HAH   single    0.930  0.020  1.080
 JF0  CAI  HAI   single    0.930  0.020  1.080
 JF0  CAD  HAD   single    0.930  0.020  1.080
 JF0  CAE  HAE   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
 JF0  HAA3  CAA  HAA2  108.04  3.000
 JF0  HAA3  CAA  HAA1  107.21  3.000
 JF0  HAA2  CAA  HAA1  107.33  3.000
 JF0  HAA3  CAA  CAY   111.58  3.000
 JF0  HAA2  CAA  CAY   111.54  3.000
 JF0  HAA1  CAA  CAY   110.93  3.000
 JF0  CAF   CAY  CAN   118.55  3.000
 JF0  CAF   CAY  CAA   120.94  3.000
 JF0  CAN   CAY  CAA   120.49  3.000
 JF0  HAN   CAN  CBB   119.52  3.000
 JF0  HAN   CAN  CAY   118.52  3.000
 JF0  CBB   CAN  CAY   121.95  3.000
 JF0  HAF   CAF  CAC   119.87  3.000
 JF0  HAF   CAF  CAY   119.79  3.000
 JF0  CAC   CAF  CAY   120.35  3.000
 JF0  HAC   CAC  CAG   119.62  3.000
 JF0  HAC   CAC  CAF   119.90  3.000
 JF0  CAG   CAC  CAF   120.47  3.000
 JF0  HAG   CAG  CBB   120.13  3.000
 JF0  HAG   CAG  CAC   119.47  3.000
 JF0  CBB   CAG  CAC   120.39  3.000
 JF0  CBA   CBB  CAG   120.87  3.000
 JF0  CBA   CBB  CAN   120.84  3.000
 JF0  CAG   CBB  CAN   118.29  3.000
 JF0  CAL   CBA  CAM   117.29  3.000
 JF0  CAL   CBA  CBB   121.41  3.000
 JF0  CAM   CBA  CBB   121.30  3.000
 JF0  HAM   CAM  CAK   118.41  3.000
 JF0  HAM   CAM  CBA   120.07  3.000
 JF0  CAK   CAM  CBA   121.52  3.000
 JF0  HAK   CAK  CAZ   119.48  3.000
 JF0  HAK   CAK  CAM   120.10  3.000
 JF0  CAZ   CAK  CAM   120.42  3.000
 JF0  HAL   CAL  CAJ   118.09  3.000
 JF0  HAL   CAL  CBA   119.90  3.000
 JF0  CAJ   CAL  CBA   122.00  3.000
 JF0  HAJ   CAJ  CAZ   121.69  3.000
 JF0  HAJ   CAJ  CAL   118.48  3.000
 JF0  CAZ   CAJ  CAL   119.83  3.000
 JF0  OAW   CAZ  CAJ   124.56  3.000
 JF0  OAW   CAZ  CAK   116.50  3.000
 JF0  CAJ   CAZ  CAK   118.94  3.000
 JF0  CAR   OAW  CAZ   118.87  3.000
 JF0  HAR2  CAR  HAR1  107.50  3.000
 JF0  HAR2  CAR  CAP   110.10  3.000
 JF0  HAR1  CAR  CAP   110.37  3.000
 JF0  HAR2  CAR  OAW   110.19  3.000
 JF0  HAR1  CAR  OAW   110.20  3.000
 JF0  CAP   CAR  OAW   108.49  3.000
 JF0  HAP2  CAP  HAP1  107.05  3.000
 JF0  HAP2  CAP  CAO   109.61  3.000
 JF0  HAP1  CAP  CAO   109.65  3.000
 JF0  HAP2  CAP  CAR   109.74  3.000
 JF0  HAP1  CAP  CAR   109.49  3.000
 JF0  CAO   CAP  CAR   111.20  3.000
 JF0  HAO2  CAO  HAO1  106.21  3.000
 JF0  HAO2  CAO  CAQ   109.42  3.000
 JF0  HAO1  CAO  CAQ   109.45  3.000
 JF0  HAO2  CAO  CAP   109.49  3.000
 JF0  HAO1  CAO  CAP   109.53  3.000
 JF0  CAQ   CAO  CAP   112.55  3.000
 JF0  HAQ2  CAQ  HAQ1  106.69  3.000
 JF0  HAQ2  CAQ  CAS   109.22  3.000
 JF0  HAQ1  CAQ  CAS   109.86  3.000
 JF0  HAQ2  CAQ  CAO   109.87  3.000
 JF0  HAQ1  CAQ  CAO   109.44  3.000
 JF0  CAS   CAQ  CAO   111.64  3.000
 JF0  HAS2  CAS  HAS1  106.62  3.000
 JF0  HAS2  CAS  NBD   107.53  3.000
 JF0  HAS1  CAS  NBD   108.44  3.000
 JF0  HAS2  CAS  CAQ   110.13  3.000
 JF0  HAS1  CAS  CAQ   110.06  3.000
 JF0  NBD   CAS  CAQ   113.78  3.000
 JF0  CAT   NBD  CAX   112.08  3.000
 JF0  CAT   NBD  CAS   122.17  3.000
 JF0  CAX   NBD  CAS   122.44  3.000
 JF0  NBE   CAX  OAB   126.36  3.000
 JF0  NBE   CAX  NBD   107.54  3.000
 JF0  OAB   CAX  NBD   126.09  3.000
 JF0  HAR   CAT  HAT   108.13  3.000
 JF0  HAR   CAT  CAU   111.43  3.000
 JF0  HAT   CAT  CAU   112.09  3.000
 JF0  HAR   CAT  NBD   111.61  3.000
 JF0  HAT   CAT  NBD   111.41  3.000
 JF0  CAU   CAT  NBD   102.16  3.000
 JF0  HAS   CAU  HAU   108.45  3.000
 JF0  HAS   CAU  NBE   111.43  3.000
 JF0  HAU   CAU  NBE   110.85  3.000
 JF0  HAS   CAU  CAT   111.90  3.000
 JF0  HAU   CAU  CAT   111.65  3.000
 JF0  NBE   CAU  CAT   102.53  3.000
 JF0  CBC   NBE  CAU   122.05  3.000
 JF0  CBC   NBE  CAX   126.33  3.000
 JF0  CAU   NBE  CAX   110.34  3.000
 JF0  CAI   CBC  CAH   116.56  3.000
 JF0  CAI   CBC  NBE   119.61  3.000
 JF0  CAH   CBC  NBE   123.82  3.000
 JF0  HAH   CAH  CAD   119.13  3.000
 JF0  HAH   CAH  CBC   122.14  3.000
 JF0  CAD   CAH  CBC   118.72  3.000
 JF0  HAD   CAD  NAV   116.39  3.000
 JF0  HAD   CAD  CAH   118.65  3.000
 JF0  NAV   CAD  CAH   124.96  3.000
 JF0  CAE   NAV  CAD   116.03  3.000
 JF0  HAE   CAE  CAI   118.95  3.000
 JF0  HAE   CAE  NAV   116.69  3.000
 JF0  CAI   CAE  NAV   124.36  3.000
 JF0  HAI   CAI  CAE   118.72  3.000
 JF0  HAI   CAI  CBC   121.90  3.000
 JF0  CAE   CAI  CBC   119.37  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
 JF0  CONST_01  CAG   CBB  CAN  CAY    0.00   0.0  0
 JF0  CONST_02  CBA   CBB  CAN  CAY  180.00   0.0  0
 JF0  CONST_03  CAG   CAC  CAF  CAY    0.00   0.0  0
 JF0  CONST_04  CAC   CAF  CAY  CAN    0.00   0.0  0
 JF0  CONST_05  CAC   CAG  CBB  CAN    0.00   0.0  0
 JF0  CONST_08  CBB   CAN  CAY  CAF    0.00   0.0  0
 JF0  CONST_09  CBB   CAG  CAC  CAF    0.00   0.0  0
 JF0  CONST_10  CBA   CBB  CAG  CAC  180.00   0.0  0
 JF0  CONST_13  CAK   CAM  CBA  CBB  180.00   0.0  0
 JF0  CONST_14  CAJ   CAL  CBA  CBB  180.00   0.0  0
 JF0  CONST_15  CAZ   CAK  CAM  CBA    0.00   0.0  0
 JF0  CONST_16  CAZ   CAJ  CAL  CBA    0.00   0.0  0
 JF0  CONST_17  CAJ   CAL  CBA  CAM    0.00   0.0  0
 JF0  CONST_18  CAJ   CAZ  CAK  CAM    0.00   0.0  0
 JF0  CONST_19  CAL   CBA  CAM  CAK    0.00   0.0  0
 JF0  CONST_20  CAL   CAJ  CAZ  CAK    0.00   0.0  0
 JF0  CONST_21  NAV   CAD  CAH  CBC    0.00   0.0  0
 JF0  CONST_22  NAV   CAE  CAI  CBC    0.00   0.0  0
 JF0  CONST_23  CAE   CAI  CBC  CAH    0.00   0.0  0
 JF0  CONST_24  CAE   NAV  CAD  CAH    0.00   0.0  0
 JF0  CONST_25  CAI   CBC  CAH  CAD    0.00   0.0  0
 JF0  CONST_26  CAI   CAE  NAV  CAD    0.00   0.0  0
 JF0  CONST_27  CAD   CAH  CBC  NBE  180.00   0.0  0
 JF0  CONST_28  CAE   CAI  CBC  NBE  180.00   0.0  0
 JF0  CONST_29  CAU   NBE  CAX  NBD    0.00   0.0  0
 JF0  CONST_30  CBC   NBE  CAX  NBD  180.00   0.0  0
 JF0  CONST_34  NBE   CAX  NBD  CAT    0.00   0.0  0
 JF0  CONST_35  CBC   NBE  CAU  CAT  180.00   0.0  0
 JF0  CONST_36  CBB   CAN  CAY  CAA  180.00   0.0  0
 JF0  CONST_37  CAC   CAF  CAY  CAA  180.00   0.0  0
 JF0  CONST_38  OAW   CAZ  CAK  CAM  180.00   0.0  0
 JF0  CONST_39  OAW   CAZ  CAJ  CAL  180.00   0.0  0
 JF0  CONST_40  NBE   CAX  NBD  CAS  180.00   0.0  0
 JF0  CONST_41  CAU   CAT  NBD  CAS  180.00   0.0  0
 JF0  CONST_42  CAT   NBD  CAX  OAB  180.00   0.0  0
 JF0  CONST_43  CAU   NBE  CAX  OAB  180.00   0.0  0
 JF0  CONST_44  CBC   NBE  CAX  OAB    0.00   0.0  0
 JF0  CONST_45  HAC   CAC  CAF  CAY  180.00   0.0  0
 JF0  CONST_46  HAF   CAF  CAY  CAN  180.00   0.0  0
 JF0  CONST_47  HAG   CAG  CBB  CAN  180.00   0.0  0
 JF0  CONST_48  HAN   CAN  CAY  CAF  180.00   0.0  0
 JF0  CONST_49  HAM   CAM  CBA  CBB    0.00   0.0  0
 JF0  CONST_50  HAL   CAL  CBA  CBB    0.00   0.0  0
 JF0  CONST_51  HAK   CAK  CAM  CBA  180.00   0.0  0
 JF0  CONST_52  HAJ   CAJ  CAL  CBA  180.00   0.0  0
 JF0  CONST_53  HAH   CAH  CBC  NBE    0.00   0.0  0
 JF0  CONST_54  HAI   CAI  CBC  NBE    0.00   0.0  0
 JF0  CONST_55  HAD   CAD  CAH  CBC  180.00   0.0  0
 JF0  CONST_56  HAE   CAE  CAI  CBC  180.00   0.0  0
 JF0  CONST_57  OAB   CAX  NBD  CAS    0.00   0.0  0
 JF0  Var_01    CAH   CBC  NBE  CAX  -20.39  30.0  2
 JF0  Var_02    HAU   CAU  CAT  NBD   96.49  30.0  1
 JF0  Var_03    HAT   CAT  NBD  CAX  140.29  30.0  1
 JF0  Var_04    CAX   NBD  CAS  CAQ   82.44  30.0  3
 JF0  Var_05    HAA1  CAA  CAY  CAN   86.27  30.0  2
 JF0  Var_06    CAP   CAR  OAW  CAZ  177.20  30.0  3
 JF0  Var_07    NBD   CAS  CAQ  CAO  178.55  30.0  3
 JF0  Var_08    CAO   CAP  CAR  OAW  179.57  30.0  3
 JF0  Var_09    CAQ   CAO  CAP  CAR  178.87  30.0  3
 JF0  Var_10    CAS   CAQ  CAO  CAP  179.68  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
 JF0  plan-1  CAA  0.020
 JF0  plan-1  CAY  0.020
 JF0  plan-1  CAN  0.020
 JF0  plan-1  CAF  0.020
 JF0  plan-1  CAC  0.020
 JF0  plan-1  CAG  0.020
 JF0  plan-1  CBB  0.020
 JF0  plan-1  CBA  0.020
 JF0  plan-1  HAN  0.020
 JF0  plan-1  HAF  0.020
 JF0  plan-1  HAC  0.020
 JF0  plan-1  HAG  0.020
 JF0  plan-2  CBB  0.020
 JF0  plan-2  CBA  0.020
 JF0  plan-2  CAM  0.020
 JF0  plan-2  CAK  0.020
 JF0  plan-2  CAL  0.020
 JF0  plan-2  CAJ  0.020
 JF0  plan-2  CAZ  0.020
 JF0  plan-2  OAW  0.020
 JF0  plan-2  HAM  0.020
 JF0  plan-2  HAL  0.020
 JF0  plan-2  HAK  0.020
 JF0  plan-2  HAJ  0.020
 JF0  plan-3  NBE  0.020
 JF0  plan-3  CBC  0.020
 JF0  plan-3  CAH  0.020
 JF0  plan-3  CAD  0.020
 JF0  plan-3  NAV  0.020
 JF0  plan-3  CAE  0.020
 JF0  plan-3  CAI  0.020
 JF0  plan-3  HAH  0.020
 JF0  plan-3  HAI  0.020
 JF0  plan-3  HAD  0.020
 JF0  plan-3  HAE  0.020
 JF0  plan-4  CAS  0.020
 JF0  plan-4  NBD  0.020
 JF0  plan-4  CAX  0.020
 JF0  plan-4  OAB  0.020
 JF0  plan-4  CAT  0.020
 JF0  plan-4  CAU  0.020
 JF0  plan-4  NBE  0.020
 JF0  plan-4  CBC  0.020

