# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 15:47:49 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: (3aS,4S,6aR)-4-(5-{1-[4-(6-amino-9H-purin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)cnc12
#
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
 32G  32G  (3aS,4S,6aR)-4-(5-{1-[4-(6-amino-9H-purin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one  ligand  63  33  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_32G
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
 32G  N1    N  N     0  -0.476   10.1229  -2.4597   0.7603
 32G  C2    C  CR16  0   0.038    8.9287  -2.6673   0.2098
 32G  N3    N  N     0  -0.457    8.0627  -1.7749  -0.2359
 32G  C4    C  CR56  0   0.479    8.5141  -0.5311  -0.0791
 32G  C5    C  CR56  0  -0.005    9.7286  -0.1575   0.4775
 32G  C6    C  CR6   0   0.454   10.5619  -1.2051   0.9116
 32G  N6    N  NH2   0  -0.818   11.7572  -0.9941   1.4657
 32G  N7    N  N     0  -0.455    9.8637   1.2061   0.4791
 32G  C8    C  CR15  0   0.107    8.7594   1.6340  -0.0626
 32G  N9    N  NR5   0  -0.496    7.9048   0.6357  -0.4284
 32G  OAB   O  O     0  -0.529  -10.2911  -3.2899   0.1905
 32G  CAE   C  CR15  0  -0.105    0.7893   0.0176  -0.3122
 32G  CAF   C  CH2   0  -0.421   -4.0749   0.0398  -1.0996
 32G  CAG   C  CH2   0  -0.416   -2.7514   0.6356  -0.6401
 32G  CAH   C  CH2   0  -0.417   -5.2768   0.6081  -0.3565
 32G  CAI   C  CH2   0  -0.444    4.1104   0.8914  -0.6016
 32G  CAJ   C  CH2   0  -0.446    5.4844   0.7644   0.0421
 32G  CAL   C  CH2   0  -0.421   -6.5858  -0.0371  -0.7959
 32G  CAM   C  CH2   0  -0.285    3.0145   0.9140   0.4533
 32G  CAN   C  CH2   0  -0.306    6.5854   0.7810  -1.0085
 32G  CAO   C  CH2   0  -0.570   -9.5538   0.8667   1.7055
 32G  NAS   N  N     0  -0.325    0.0817   1.9240  -1.1370
 32G  NAT   N  N     0  -0.112    1.2524   2.1354  -0.6370
 32G  NAU   N  NR15  0  -0.661  -10.7390  -1.1017   0.7528
 32G  NAV   N  NR15  0  -0.656   -9.1088  -1.4982  -0.6505
 32G  SAW   S  S2    0  -0.025   -7.8206   0.3426   1.6750
 32G  CAX   C  CR5   0   0.642  -10.0701  -2.0912   0.1106
 32G  CAY   C  CR5   0   0.172   -0.2543   0.6259  -0.9633
 32G  CBC   C  CH1   0  -0.361   -7.8160   0.5570  -0.1357
 32G  NBD   N  NR5   0  -0.253    1.6909   0.9988  -0.1328
 32G  CBF   C  CR15  0  -0.044  -10.2255   0.2168   0.4903
 32G  CBG   C  CR15  0  -0.064   -9.1439  -0.0584  -0.5970
 32G  H2    H  HCR6  0   0.250    8.6337  -3.7074   0.1186
 32G  HN6   H  HNH2  0   0.403   12.3363  -1.7702   1.7359
 32G  HN6A  H  HNH2  0   0.410   12.1259  -0.0653   1.5680
 32G  H8    H  HCR5  0   0.292    8.5068   2.6710  -0.2303
 32G  HAE   H  HCR5  0   0.303    0.9474  -0.9936   0.0227
 32G  HAF   H  HCH2  0   0.215   -4.1967   0.2099  -2.1749
 32G  HAFA  H  HCH2  0   0.214   -4.0478  -1.0473  -0.9660
 32G  HAG   H  HCH2  0   0.222   -2.7713   1.7219  -0.7683
 32G  HAGA  H  HCH2  0   0.221   -2.6198   0.4545   0.4310
 32G  HAH   H  HCH2  0   0.218   -5.1376   0.4631   0.7200
 32G  HAHA  H  HCH2  0   0.218   -5.3294   1.6904  -0.5142
 32G  HAI   H  HCH2  0   0.245    4.0586   1.8070  -1.1969
 32G  HAIA  H  HCH2  0   0.245    3.9416   0.0550  -1.2856
 32G  HAJ   H  HCH2  0   0.243    5.6446   1.5847   0.7475
 32G  HAJA  H  HCH2  0   0.245    5.5415  -0.1652   0.6153
 32G  HAK   H  HCH2  0   0.242   -1.5341  -1.0267  -1.2777
 32G  HAKA  H  HCH2  0   0.243   -1.6948   0.2414  -2.4733
 32G  HAL   H  HCH2  0   0.239   -6.6964   0.0784  -1.8797
 32G  HALA  H  HCH2  0   0.231   -6.5470  -1.1121  -0.5998
 32G  HAM   H  HCH2  0   0.270    3.0417   0.0096   1.0599
 32G  HAMA  H  HCH2  0   0.275    3.1395   1.7633   1.1251
 32G  HAN   H  HCH2  0   0.273    6.5694   1.7162  -1.5690
 32G  HANA  H  HCH2  0   0.267    6.4436  -0.0278  -1.7257
 32G  HAO   H  HCH2  0   0.288  -10.0225   0.5689   2.6430
 32G  HAOA  H  HCH2  0   0.274   -9.6105   1.9537   1.6291
 32G  HNAU  H  HNR5  0   0.399  -11.3880  -1.2955   1.4965
 32G  HNAV  H  HNR5  0   0.399   -8.7117  -1.9897  -1.4335
 32G  HBC   H  HCH1  0   0.275   -7.8553   1.6318  -0.3437
 32G  HBF   H  HCR5  0   0.278  -11.0145   0.8748   0.1192
 32G  HBG   H  HCR5  0   0.281   -9.4226   0.3672  -1.5652
 32G  CAK   C  CH2   0  -0.503   -1.5591   0.0583  -1.4031

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
 32G  N1   C2    aromatic  1.331  0.020  1.331
 32G  N1   C6    aromatic  1.338  0.020  1.338
 32G  C2   N3    aromatic  1.321  0.020  1.321
 32G  N3   C4    aromatic  1.333  0.020  1.333
 32G  C4   C5    aromatic  1.387  0.020  1.387
 32G  C4   N9    aromatic  1.362  0.020  1.362
 32G  C5   C6    aromatic  1.407  0.020  1.407
 32G  C5   N7    aromatic  1.370  0.020  1.370
 32G  C6   N6    single    1.334  0.020  1.334
 32G  N7   C8    aromatic  1.302  0.020  1.302
 32G  C8   N9    aromatic  1.364  0.020  1.364
 32G  N9   CAN   single    1.449  0.020  1.449
 32G  OAB  CAX   double    1.222  0.020  1.222
 32G  CAE  CAY   aromatic  1.372  0.020  1.372
 32G  CAE  NBD   aromatic  1.345  0.020  1.345
 32G  CAF  CAG   single    1.522  0.020  1.522
 32G  CAF  CAH   single    1.523  0.020  1.523
 32G  CAG  CAK   single    1.529  0.020  1.529
 32G  CAH  CAL   single    1.524  0.020  1.524
 32G  CAI  CAJ   single    1.523  0.020  1.523
 32G  CAI  CAM   single    1.521  0.020  1.521
 32G  CAJ  CAN   single    1.522  0.020  1.522
 32G  CAK  CAY   single    1.489  0.020  1.489
 32G  CAL  CBC   single    1.517  0.020  1.517
 32G  CAM  NBD   single    1.450  0.020  1.450
 32G  CAO  SAW   single    1.811  0.020  1.811
 32G  CAO  CBF   single    1.533  0.020  1.533
 32G  NAS  NAT   aromatic  1.290  0.020  1.290
 32G  NAS  CAY   aromatic  1.352  0.020  1.352
 32G  NAT  NBD   aromatic  1.318  0.020  1.318
 32G  NAU  CAX   single    1.356  0.020  1.356
 32G  NAU  CBF   single    1.439  0.020  1.439
 32G  NAV  CAX   single    1.362  0.020  1.362
 32G  NAV  CBG   single    1.441  0.020  1.441
 32G  SAW  CBC   single    1.823  0.020  1.823
 32G  CBC  CBG   single    1.535  0.020  1.535
 32G  CBF  CBG   single    1.558  0.020  1.558
 32G  C2   H2    single    0.930  0.020  1.080
 32G  N6   HN6   single    0.860  0.020  1.020
 32G  N6   HN6A  single    0.860  0.020  1.020
 32G  C8   H8    single    0.930  0.020  1.080
 32G  CAE  HAE   single    0.930  0.020  1.080
 32G  CAF  HAF   single    0.970  0.020  1.090
 32G  CAF  HAFA  single    0.970  0.020  1.090
 32G  CAG  HAG   single    0.970  0.020  1.090
 32G  CAG  HAGA  single    0.970  0.020  1.090
 32G  CAH  HAH   single    0.970  0.020  1.090
 32G  CAH  HAHA  single    0.970  0.020  1.090
 32G  CAI  HAI   single    0.970  0.020  1.090
 32G  CAI  HAIA  single    0.970  0.020  1.090
 32G  CAJ  HAJ   single    0.970  0.020  1.090
 32G  CAJ  HAJA  single    0.970  0.020  1.090
 32G  CAK  HAK   single    0.970  0.020  1.090
 32G  CAK  HAKA  single    0.970  0.020  1.090
 32G  CAL  HAL   single    0.970  0.020  1.090
 32G  CAL  HALA  single    0.970  0.020  1.090
 32G  CAM  HAM   single    0.970  0.020  1.090
 32G  CAM  HAMA  single    0.970  0.020  1.090
 32G  CAN  HAN   single    0.970  0.020  1.090
 32G  CAN  HANA  single    0.970  0.020  1.090
 32G  CAO  HAO   single    0.970  0.020  1.090
 32G  CAO  HAOA  single    0.970  0.020  1.090
 32G  NAU  HNAU  single    0.860  0.020  1.020
 32G  NAV  HNAV  single    0.890  0.020  1.040
 32G  CBC  HBC   single    0.970  0.020  1.090
 32G  CBF  HBF   single    0.970  0.020  1.090
 32G  CBG  HBG   single    0.970  0.020  1.090

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
 32G  C6    N1   C2   119.17  3.000
 32G  H2    C2   N3   116.17  3.000
 32G  H2    C2   N1   115.35  3.000
 32G  N3    C2   N1   128.48  3.000
 32G  C4    N3   C2   111.64  3.000
 32G  N9    C4   C5   105.31  3.000
 32G  N9    C4   N3   128.17  3.000
 32G  C5    C4   N3   126.52  3.000
 32G  N7    C5   C6   133.01  3.000
 32G  N7    C5   C4   110.78  3.000
 32G  C6    C5   C4   116.22  3.000
 32G  N6    C6   C5   122.74  3.000
 32G  N6    C6   N1   119.29  3.000
 32G  C5    C6   N1   117.97  3.000
 32G  HN6A  N6   HN6  118.36  3.000
 32G  HN6A  N6   C6   121.15  3.000
 32G  HN6   N6   C6   120.37  3.000
 32G  C8    N7   C5   104.06  3.000
 32G  H8    C8   N9   120.96  3.000
 32G  H8    C8   N7   125.32  3.000
 32G  N9    C8   N7   113.72  3.000
 32G  CAN   N9   C8   127.20  3.000
 32G  CAN   N9   C4   126.60  3.000
 32G  C8    N9   C4   106.14  3.000
 32G  HAE   CAE  NBD  123.04  3.000
 32G  HAE   CAE  CAY  132.49  3.000
 32G  NBD   CAE  CAY  104.47  3.000
 32G  HAFA  CAF  HAF  106.06  3.000
 32G  HAFA  CAF  CAH  109.28  3.000
 32G  HAF   CAF  CAH  109.47  3.000
 32G  HAFA  CAF  CAG  109.27  3.000
 32G  HAF   CAF  CAG  109.40  3.000
 32G  CAH   CAF  CAG  113.12  3.000
 32G  HAGA  CAG  HAG  106.34  3.000
 32G  HAGA  CAG  CAK  109.40  3.000
 32G  HAG   CAG  CAK  109.31  3.000
 32G  HAGA  CAG  CAF  109.59  3.000
 32G  HAG   CAG  CAF  109.72  3.000
 32G  CAK   CAG  CAF  112.31  3.000
 32G  HAHA  CAH  HAH  106.17  3.000
 32G  HAHA  CAH  CAL  109.61  3.000
 32G  HAH   CAH  CAL  109.67  3.000
 32G  HAHA  CAH  CAF  109.66  3.000
 32G  HAH   CAH  CAF  109.26  3.000
 32G  CAL   CAH  CAF  112.28  3.000
 32G  HAIA  CAI  HAI  107.01  3.000
 32G  HAIA  CAI  CAM  109.50  3.000
 32G  HAI   CAI  CAM  109.33  3.000
 32G  HAIA  CAI  CAJ  109.87  3.000
 32G  HAI   CAI  CAJ  110.04  3.000
 32G  CAM   CAI  CAJ  110.99  3.000
 32G  HAJA  CAJ  HAJ  106.97  3.000
 32G  HAJA  CAJ  CAN  109.47  3.000
 32G  HAJ   CAJ  CAN  109.34  3.000
 32G  HAJA  CAJ  CAI  109.85  3.000
 32G  HAJ   CAJ  CAI  110.02  3.000
 32G  CAN   CAJ  CAI  111.11  3.000
 32G  HALA  CAL  HAL  106.54  3.000
 32G  HALA  CAL  CBC  109.62  3.000
 32G  HAL   CAL  CBC  107.90  3.000
 32G  HALA  CAL  CAH  109.51  3.000
 32G  HAL   CAL  CAH  109.10  3.000
 32G  CBC   CAL  CAH  113.90  3.000
 32G  HAMA  CAM  HAM  107.50  3.000
 32G  HAMA  CAM  NBD  107.95  3.000
 32G  HAM   CAM  NBD  107.25  3.000
 32G  HAMA  CAM  CAI  110.87  3.000
 32G  HAM   CAM  CAI  110.85  3.000
 32G  NBD   CAM  CAI  112.22  3.000
 32G  HANA  CAN  HAN  107.23  3.000
 32G  HANA  CAN  CAJ  110.61  3.000
 32G  HAN   CAN  CAJ  110.70  3.000
 32G  HANA  CAN  N9   107.91  3.000
 32G  HAN   CAN  N9   107.77  3.000
 32G  CAJ   CAN  N9   112.42  3.000
 32G  HAOA  CAO  HAO  108.07  3.000
 32G  HAOA  CAO  CBF  110.12  3.000
 32G  HAO   CAO  CBF  112.19  3.000
 32G  HAOA  CAO  SAW  109.69  3.000
 32G  HAO   CAO  SAW  110.31  3.000
 32G  CBF   CAO  SAW  106.46  3.000
 32G  CAY   NAS  NAT  109.45  3.000
 32G  NBD   NAT  NAS  107.98  3.000
 32G  HNAU  NAU  CBF  122.78  3.000
 32G  HNAU  NAU  CAX  121.86  3.000
 32G  CBF   NAU  CAX  113.96  3.000
 32G  HNAV  NAV  CBG  121.77  3.000
 32G  HNAV  NAV  CAX  120.05  3.000
 32G  CBG   NAV  CAX  113.39  3.000
 32G  CBC   SAW  CAO   89.15  3.000
 32G  NAV   CAX  NAU  107.17  3.000
 32G  NAV   CAX  OAB  126.26  3.000
 32G  NAU   CAX  OAB  126.57  3.000
 32G  NAS   CAY  CAK  123.07  3.000
 32G  NAS   CAY  CAE  107.31  3.000
 32G  CAK   CAY  CAE  129.60  3.000
 32G  HBC   CBC  CBG  107.78  3.000
 32G  HBC   CBC  SAW  107.69  3.000
 32G  CBG   CBC  SAW  104.43  3.000
 32G  HBC   CBC  CAL  109.31  3.000
 32G  CBG   CBC  CAL  114.44  3.000
 32G  SAW   CBC  CAL  112.84  3.000
 32G  NAT   NBD  CAM  120.57  3.000
 32G  NAT   NBD  CAE  110.79  3.000
 32G  CAM   NBD  CAE  128.56  3.000
 32G  HBF   CBF  CBG  111.76  3.000
 32G  HBF   CBF  NAU  110.86  3.000
 32G  CBG   CBF  NAU  102.30  3.000
 32G  HBF   CBF  CAO  109.30  3.000
 32G  CBG   CBF  CAO  108.90  3.000
 32G  NAU   CBF  CAO  113.59  3.000
 32G  HBG   CBG  CBF  111.84  3.000
 32G  HBG   CBG  CBC  109.31  3.000
 32G  CBF   CBG  CBC  108.67  3.000
 32G  HBG   CBG  NAV  111.23  3.000
 32G  CBF   CBG  NAV  102.66  3.000
 32G  CBC   CBG  NAV  113.00  3.000
 32G  HAKA  CAK  HAK  106.33  3.000
 32G  HAKA  CAK  CAY  109.50  3.000
 32G  HAK   CAK  CAY  108.94  3.000
 32G  HAKA  CAK  CAG  109.16  3.000
 32G  HAK   CAK  CAG  109.61  3.000
 32G  CAY   CAK  CAG  113.08  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
 32G  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 32G  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 32G  CONST_03  N7    C5   C6   N1    180.00   0.0  0
 32G  CONST_04  C5    C6   N1   C2      0.00   0.0  0
 32G  CONST_05  C5    C4   N3   C2      0.00   0.0  0
 32G  CONST_06  N9    C4   N3   C2    180.00   0.0  0
 32G  CONST_07  C6    N1   C2   N3      0.00   0.0  0
 32G  CONST_08  C6    C5   C4   N3      0.00   0.0  0
 32G  CONST_09  N7    C5   C4   N3    180.00   0.0  0
 32G  CONST_10  C8    N9   C4   N3    180.00   0.0  0
 32G  CONST_11  C8    N7   C5   C4      0.00   0.0  0
 32G  CONST_12  N7    C8   N9   C4      0.00   0.0  0
 32G  CONST_13  C8    N9   C4   C5      0.00   0.0  0
 32G  CONST_14  N9    C8   N7   C5      0.00   0.0  0
 32G  CONST_15  N9    C4   C5   C6    180.00   0.0  0
 32G  CONST_16  C8    N7   C5   C6    180.00   0.0  0
 32G  CONST_17  N9    C4   C5   N7      0.00   0.0  0
 32G  CONST_18  NAT   NAS  CAY  CAE     0.00   0.0  0
 32G  CONST_19  NAS   NAT  NBD  CAE     0.00   0.0  0
 32G  CONST_20  NBD   CAE  CAY  NAS     0.00   0.0  0
 32G  CONST_21  CAY   CAE  NBD  NAT     0.00   0.0  0
 32G  CONST_22  NBD   NAT  NAS  CAY     0.00   0.0  0
 32G  CONST_23  CBG   NAV  CAX  NAU     0.00   0.0  0
 32G  CONST_24  CBF   NAU  CAX  NAV     0.00   0.0  0
 32G  CONST_25  N6    C6   N1   C2    180.00   0.0  0
 32G  CONST_26  CAN   N9   C4   N3      0.00   0.0  0
 32G  CONST_27  N6    C6   C5   C4    180.00   0.0  0
 32G  CONST_28  CAN   N9   C4   C5    180.00   0.0  0
 32G  CONST_29  N7    C5   C6   N6      0.00   0.0  0
 32G  CONST_30  CAN   N9   C8   N7    180.00   0.0  0
 32G  CONST_31  NBD   CAE  CAY  CAK   180.00   0.0  0
 32G  CONST_32  NAT   NAS  CAY  CAK   180.00   0.0  0
 32G  CONST_33  CAY   CAE  NBD  CAM   180.00   0.0  0
 32G  CONST_34  NAS   NAT  NBD  CAM   180.00   0.0  0
 32G  CONST_35  CBF   NAU  CAX  OAB   180.00   0.0  0
 32G  CONST_36  CBG   NAV  CAX  OAB   180.00   0.0  0
 32G  CONST_37  H2    C2   N3   C4    180.00   0.0  0
 32G  CONST_38  H8    C8   N9   C4    180.00   0.0  0
 32G  CONST_39  HAE   CAE  CAY  NAS   180.00   0.0  0
 32G  CONST_41  HNAU  NAU  CAX  NAV   180.00   0.0  0
 32G  CONST_42  HN6   N6   C6   N1      0.00   0.0  0
 32G  CONST_43  HN6A  N6   C6   N1    180.00   0.0  0
 32G  Var_01    CBF   CAO  SAW  CBC    40.24  30.0  1
 32G  Var_02    CAJ   CAN  N9   C4     83.03  30.0  2
 32G  Var_03    CAG   CAK  CAY  CAE   112.73  30.0  1
 32G  Var_04    CAI   CAM  NBD  CAE   101.47  30.0  1
 32G  Var_05    CAI   CAJ  CAN  N9   -178.88  30.0  1
 32G  Var_06    CAY   CAK  CAG  CAF  -179.78  30.0  3
 32G  Var_07    CBC   CAL  CAH  CAF  -176.70  30.0  3
 32G  Var_08    NBD   CAM  CAI  CAJ  -178.48  30.0  3
 32G  Var_09    CAL   CAH  CAF  CAG  -177.94  30.0  3
 32G  Var_10    CAK   CAG  CAF  CAH  -179.68  30.0  3
 32G  Var_11    CAN   CAJ  CAI  CAM  -178.41  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
 32G  chir_01  CBC  CAL  SAW  CBG  positiv
 32G  chir_02  CBF  NAU  CAO  CBG  negativ
 32G  chir_03  CBG  NAV  CBC  CBF  positiv

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
 32G  plan-1  CAE   0.020
 32G  plan-1  CAM   0.020
 32G  plan-1  NAS   0.020
 32G  plan-1  NAT   0.020
 32G  plan-1  CAY   0.020
 32G  plan-1  NBD   0.020
 32G  plan-1  HAE   0.020
 32G  plan-1  CAK   0.020
 32G  plan-2  N1    0.020
 32G  plan-2  C2    0.020
 32G  plan-2  N3    0.020
 32G  plan-2  C4    0.020
 32G  plan-2  C5    0.020
 32G  plan-2  C6    0.020
 32G  plan-2  N6    0.020
 32G  plan-2  N7    0.020
 32G  plan-2  C8    0.020
 32G  plan-2  N9    0.020
 32G  plan-2  CAN   0.020
 32G  plan-2  H2    0.020
 32G  plan-2  H8    0.020
 32G  plan-3  C6    0.020
 32G  plan-3  N6    0.020
 32G  plan-3  HN6   0.020
 32G  plan-3  HN6A  0.020
 32G  plan-4  OAB   0.020
 32G  plan-4  NAU   0.020
 32G  plan-4  NAV   0.020
 32G  plan-4  CAX   0.020
 32G  plan-4  CBF   0.020
 32G  plan-4  CBG   0.020
 32G  plan-4  HNAU  0.020
 32G  plan-4  HNAV  0.020

