# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 10:32:21 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: (2S,2'S)-2,2'-biphenyl-4,4'-diylbis(2-hydroxy-4,4-dimethylmorpholin-4-ium)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+]1(C)CCO[C@](O)(C1)c2ccc(cc2)c3ccc(cc3)[C@@]4(O)C[N+](C)(C)CCO4
#
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
 HC6  HC6  (2S,2'S)-2,2'-biphenyl-4,4'-diylbis(2-hydroxy-4,4-dimethylmorpholin-4-ium)  ligand  64  30  .  2021-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HC6
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
 HC6  CAC   C  CH2   0  -0.352  -5.4741   0.2610  -0.9777
 HC6  NAA   N  NT    1  -0.404  -6.9477   0.0611  -1.1855
 HC6  CBA   C  CH3   0  -0.550  -7.7241   1.3258  -1.0184
 HC6  CBB   C  CH3   0  -0.547  -7.1576  -0.4196  -2.5806
 HC6  CAB   C  CH2   0  -0.348  -7.4198  -0.9955  -0.2314
 HC6  CAF   C  CH2   0  -0.230  -7.0048  -0.6860   1.1881
 HC6  OAE   O  O2    0  -0.484  -5.6021  -0.5514   1.2929
 HC6  CAD   C  CT    0   0.490  -5.0537   0.4513   0.4882
 HC6  OBC   O  OH1   0  -0.644  -5.4658   1.7167   0.8856
 HC6  CAG   C  CR6   0  -0.023  -3.5433   0.2999   0.5406
 HC6  CAL   C  CR16  0  -0.267  -2.7313   1.4032   0.2983
 HC6  CAK   C  CR16  0  -0.296  -1.3514   1.2765   0.2958
 HC6  CAH   C  CR16  0  -0.266  -2.9448  -0.9356   0.7697
 HC6  CAI   C  CR16  0  -0.296  -1.5653  -1.0577   0.7701
 HC6  CAJ   C  CR6   0   0.090  -0.7431   0.0445   0.5329
 HC6  CAM   C  CR6   0   0.091   0.7260  -0.0919   0.5231
 HC6  CAR   C  CR16  0  -0.296   1.3344  -1.2486   0.0375
 HC6  CAQ   C  CR16  0  -0.266   2.7135  -1.3781   0.0264
 HC6  CAN   C  CR16  0  -0.297   1.5479   0.9331   0.9923
 HC6  CAO   C  CR16  0  -0.268   2.9276   0.8093   0.9784
 HC6  CAP   C  CR6   0  -0.022   3.5256  -0.3531   0.5018
 HC6  CAS   C  CT    0   0.490   5.0347  -0.5035   0.4322
 HC6  OBD   O  OH1   0  -0.644   5.4328  -1.8257   0.5839
 HC6  CAX   C  CH2   0  -0.350   5.4678  -0.0433  -0.9679
 HC6  OAT   O  O2    0  -0.485   5.5888   0.3221   1.4138
 HC6  CAU   C  CH2   0  -0.230   6.9962   0.4357   1.3468
 HC6  CAV   C  CH2   0  -0.346   7.4357   1.0038   0.0184
 HC6  NAW   N  NT    1  -0.404   6.9454   0.1729  -1.1296
 HC6  CAZ   C  CH3   0  -0.552   7.7018  -1.1098  -1.2332
 HC6  CAY   C  CH3   0  -0.548   7.1630   0.9273  -2.3971
 HC6  HAC   H  HCH2  0   0.328  -4.9860  -0.6333  -1.3649
 HC6  HACA  H  HCH2  0   0.327  -5.1598   1.1097  -1.5841
 HC6  HBA   H  HCH3  0   0.296  -7.3011   2.0818  -1.6740
 HC6  HBAA  H  HCH3  0   0.293  -8.7556   1.1324  -1.2993
 HC6  HBAB  H  HCH3  0   0.303  -7.6811   1.6751   0.0048
 HC6  HBB   H  HCH3  0   0.298  -6.5867  -1.3299  -2.7409
 HC6  HBBA  H  HCH3  0   0.299  -8.2161  -0.6174  -2.7271
 HC6  HBBB  H  HCH3  0   0.300  -6.8260   0.3479  -3.2750
 HC6  HAB   H  HCH2  0   0.319  -8.5035  -1.0685  -0.3159
 HC6  HABA  H  HCH2  0   0.311  -6.9819  -1.9383  -0.5599
 HC6  HAF   H  HCH2  0   0.250  -7.5261   0.1911   1.5815
 HC6  HAFA  H  HCH2  0   0.290  -7.2902  -1.5328   1.8108
 HC6  HAL   H  HCR6  0   0.264  -3.1661   2.3737   0.0976
 HC6  HAK   H  HCR6  0   0.260  -0.7467   2.1494   0.0849
 HC6  HAH   H  HCR6  0   0.262  -3.5462  -1.8146   0.9567
 HC6  HAI   H  HCR6  0   0.260  -1.1279  -2.0262   0.9776
 HC6  HAR   H  HCR6  0   0.260   0.7312  -2.0559  -0.3578
 HC6  HAQ   H  HCR6  0   0.264   3.1482  -2.2877  -0.3665
 HC6  HAN   H  HCR6  0   0.260   1.1098   1.8372   1.3952
 HC6  HAO   H  HCR6  0   0.261   3.5269   1.6273   1.3539
 HC6  HAX   H  HCH2  0   0.325   5.1496  -0.7574  -1.7264
 HC6  HAXA  H  HCH2  0   0.329   4.9950   0.9146  -1.1818
 HC6  HAU   H  HCH2  0   0.289   7.2966   1.1371   2.1240
 HC6  HAUA  H  HCH2  0   0.251   7.4866  -0.5171   1.5646
 HC6  HAV   H  HCH2  0   0.310   7.0302   2.0060  -0.1206
 HC6  HAVA  H  HCH2  0   0.318   8.5214   1.0583  -0.0437
 HC6  HAZ   H  HCH3  0   0.294   7.2976  -1.6813  -2.0641
 HC6  HAZA  H  HCH3  0   0.293   8.7451  -0.8744  -1.4239
 HC6  HAZB  H  HCH3  0   0.305   7.6174  -1.6897  -0.3230
 HC6  HAY   H  HCH3  0   0.298   6.6474   1.8821  -2.3419
 HC6  HAYA  H  HCH3  0   0.299   8.2290   1.0891  -2.5324
 HC6  HAYB  H  HCH3  0   0.300   6.7720   0.3451  -3.2272
 HC6  H33   H  HOH1  0   0.469  -5.1345   1.8977   1.7752
 HC6  H34   H  HOH1  0   0.469   5.0899  -2.1724   1.4183

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
 HC6  CAC  NAA   single    1.502  0.020  1.502
 HC6  CAC  CAD   single    1.537  0.020  1.537
 HC6  CAC  HAC   single    0.970  0.020  1.090
 HC6  CAC  HACA  single    0.970  0.020  1.090
 HC6  NAA  CBA   single    1.493  0.020  1.493
 HC6  NAA  CBB   single    1.490  0.020  1.490
 HC6  NAA  CAB   single    1.500  0.020  1.500
 HC6  CBA  HBA   single    0.970  0.020  1.090
 HC6  CBA  HBAA  single    0.970  0.020  1.090
 HC6  CBA  HBAB  single    0.970  0.020  1.090
 HC6  CBB  HBB   single    0.970  0.020  1.090
 HC6  CBB  HBBA  single    0.970  0.020  1.090
 HC6  CBB  HBBB  single    0.970  0.020  1.090
 HC6  CAB  CAF   single    1.511  0.020  1.511
 HC6  CAB  HAB   single    0.970  0.020  1.090
 HC6  CAB  HABA  single    0.970  0.020  1.090
 HC6  CAF  OAE   single    1.413  0.020  1.413
 HC6  CAF  HAF   single    0.970  0.020  1.090
 HC6  CAF  HAFA  single    0.970  0.020  1.090
 HC6  OAE  CAD   single    1.398  0.020  1.398
 HC6  CAD  OBC   single    1.389  0.020  1.389
 HC6  CAD  CAG   single    1.519  0.020  1.519
 HC6  CAG  CAL   aromatic  1.391  0.020  1.391
 HC6  CAG  CAH   aromatic  1.392  0.020  1.392
 HC6  CAL  CAK   aromatic  1.386  0.020  1.386
 HC6  CAL  HAL   single    0.930  0.020  1.080
 HC6  CAK  CAJ   aromatic  1.394  0.020  1.394
 HC6  CAK  HAK   single    0.930  0.020  1.080
 HC6  CAH  CAI   aromatic  1.385  0.020  1.385
 HC6  CAH  HAH   single    0.930  0.020  1.080
 HC6  CAI  CAJ   aromatic  1.395  0.020  1.395
 HC6  CAI  HAI   single    0.930  0.020  1.080
 HC6  CAJ  CAM   single    1.475  0.020  1.475
 HC6  CAM  CAR   aromatic  1.394  0.020  1.394
 HC6  CAM  CAN   aromatic  1.395  0.020  1.395
 HC6  CAR  CAQ   aromatic  1.385  0.020  1.385
 HC6  CAR  HAR   single    0.930  0.020  1.080
 HC6  CAQ  CAP   aromatic  1.391  0.020  1.391
 HC6  CAQ  HAQ   single    0.930  0.020  1.080
 HC6  CAN  CAO   aromatic  1.385  0.020  1.385
 HC6  CAN  HAN   single    0.930  0.020  1.080
 HC6  CAO  CAP   aromatic  1.391  0.020  1.391
 HC6  CAO  HAO   single    0.930  0.020  1.080
 HC6  CAP  CAS   single    1.518  0.020  1.518
 HC6  OBD  CAS   single    1.389  0.020  1.389
 HC6  CAS  CAX   single    1.536  0.020  1.536
 HC6  CAS  OAT   single    1.397  0.020  1.397
 HC6  CAX  NAW   single    1.502  0.020  1.502
 HC6  CAX  HAX   single    0.970  0.020  1.090
 HC6  CAX  HAXA  single    0.970  0.020  1.090
 HC6  OAT  CAU   single    1.414  0.020  1.414
 HC6  CAU  CAV   single    1.510  0.020  1.510
 HC6  CAU  HAU   single    0.970  0.020  1.090
 HC6  CAU  HAUA  single    0.970  0.020  1.090
 HC6  CAV  NAW   single    1.500  0.020  1.500
 HC6  CAV  HAV   single    0.970  0.020  1.090
 HC6  CAV  HAVA  single    0.970  0.020  1.090
 HC6  NAW  CAZ   single    1.493  0.020  1.493
 HC6  NAW  CAY   single    1.491  0.020  1.491
 HC6  CAZ  HAZ   single    0.970  0.020  1.090
 HC6  CAZ  HAZA  single    0.970  0.020  1.090
 HC6  CAZ  HAZB  single    0.970  0.020  1.090
 HC6  CAY  HAY   single    0.970  0.020  1.090
 HC6  CAY  HAYA  single    0.970  0.020  1.090
 HC6  CAY  HAYB  single    0.970  0.020  1.090
 HC6  OBC  H33   single    0.850  0.020  0.980
 HC6  OBD  H34   single    0.850  0.020  0.980

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
 HC6  HACA  CAC  HAC   108.19  3.000
 HC6  HACA  CAC  CAD   110.83  3.000
 HC6  HAC   CAC  CAD   108.54  3.000
 HC6  HACA  CAC  NAA   108.04  3.000
 HC6  HAC   CAC  NAA   106.32  3.000
 HC6  CAD   CAC  NAA   114.64  3.000
 HC6  CAB   NAA  CBB   108.90  3.000
 HC6  CAB   NAA  CBA   111.21  3.000
 HC6  CBB   NAA  CBA   107.74  3.000
 HC6  CAB   NAA  CAC   108.34  3.000
 HC6  CBB   NAA  CAC   108.11  3.000
 HC6  CBA   NAA  CAC   112.46  3.000
 HC6  HBAB  CBA  HBAA  109.86  3.000
 HC6  HBAB  CBA  HBA   109.30  3.000
 HC6  HBAA  CBA  HBA   109.73  3.000
 HC6  HBAB  CBA  NAA   111.01  3.000
 HC6  HBAA  CBA  NAA   108.30  3.000
 HC6  HBA   CBA  NAA   108.63  3.000
 HC6  HBBB  CBB  HBBA  109.86  3.000
 HC6  HBBB  CBB  HBB   109.70  3.000
 HC6  HBBA  CBB  HBB   109.84  3.000
 HC6  HBBB  CBB  NAA   109.10  3.000
 HC6  HBBA  CBB  NAA   108.79  3.000
 HC6  HBB   CBB  NAA   109.53  3.000
 HC6  HABA  CAB  HAB   108.56  3.000
 HC6  HABA  CAB  CAF   110.48  3.000
 HC6  HAB   CAB  CAF   111.09  3.000
 HC6  HABA  CAB  NAA   106.92  3.000
 HC6  HAB   CAB  NAA   108.12  3.000
 HC6  CAF   CAB  NAA   111.52  3.000
 HC6  HAFA  CAF  HAF   107.04  3.000
 HC6  HAFA  CAF  OAE   106.96  3.000
 HC6  HAF   CAF  OAE   111.73  3.000
 HC6  HAFA  CAF  CAB   107.81  3.000
 HC6  HAF   CAF  CAB   111.80  3.000
 HC6  OAE   CAF  CAB   111.21  3.000
 HC6  CAD   OAE  CAF   114.52  3.000
 HC6  CAG   CAD  OBC   112.09  3.000
 HC6  CAG   CAD  OAE   107.38  3.000
 HC6  OBC   CAD  OAE   111.87  3.000
 HC6  CAG   CAD  CAC   107.01  3.000
 HC6  OBC   CAD  CAC   107.74  3.000
 HC6  OAE   CAD  CAC   110.67  3.000
 HC6  H33   OBC  CAD   109.41  3.000
 HC6  CAH   CAG  CAL   118.80  3.000
 HC6  CAH   CAG  CAD   121.45  3.000
 HC6  CAL   CAG  CAD   119.69  3.000
 HC6  HAL   CAL  CAK   118.80  3.000
 HC6  HAL   CAL  CAG   120.59  3.000
 HC6  CAK   CAL  CAG   120.60  3.000
 HC6  HAK   CAK  CAJ   120.12  3.000
 HC6  HAK   CAK  CAL   118.87  3.000
 HC6  CAJ   CAK  CAL   120.99  3.000
 HC6  HAH   CAH  CAI   118.83  3.000
 HC6  HAH   CAH  CAG   120.73  3.000
 HC6  CAI   CAH  CAG   120.44  3.000
 HC6  HAI   CAI  CAJ   120.07  3.000
 HC6  HAI   CAI  CAH   118.77  3.000
 HC6  CAJ   CAI  CAH   121.15  3.000
 HC6  CAM   CAJ  CAI   120.99  3.000
 HC6  CAM   CAJ  CAK   120.99  3.000
 HC6  CAI   CAJ  CAK   118.02  3.000
 HC6  CAN   CAM  CAR   118.01  3.000
 HC6  CAN   CAM  CAJ   121.09  3.000
 HC6  CAR   CAM  CAJ   120.90  3.000
 HC6  HAR   CAR  CAQ   118.82  3.000
 HC6  HAR   CAR  CAM   120.18  3.000
 HC6  CAQ   CAR  CAM   120.98  3.000
 HC6  HAQ   CAQ  CAP   120.59  3.000
 HC6  HAQ   CAQ  CAR   118.78  3.000
 HC6  CAP   CAQ  CAR   120.63  3.000
 HC6  HAN   CAN  CAO   118.78  3.000
 HC6  HAN   CAN  CAM   120.03  3.000
 HC6  CAO   CAN  CAM   121.18  3.000
 HC6  HAO   CAO  CAP   120.85  3.000
 HC6  HAO   CAO  CAN   118.74  3.000
 HC6  CAP   CAO  CAN   120.40  3.000
 HC6  CAS   CAP  CAO   121.71  3.000
 HC6  CAS   CAP  CAQ   119.44  3.000
 HC6  CAO   CAP  CAQ   118.79  3.000
 HC6  OAT   CAS  CAX   110.58  3.000
 HC6  OAT   CAS  OBD   111.84  3.000
 HC6  CAX   CAS  OBD   107.69  3.000
 HC6  OAT   CAS  CAP   107.66  3.000
 HC6  CAX   CAS  CAP   107.00  3.000
 HC6  OBD   CAS  CAP   111.97  3.000
 HC6  H34   OBD  CAS   109.52  3.000
 HC6  HAXA  CAX  HAX   108.23  3.000
 HC6  HAXA  CAX  NAW   106.21  3.000
 HC6  HAX   CAX  NAW   107.86  3.000
 HC6  HAXA  CAX  CAS   108.67  3.000
 HC6  HAX   CAX  CAS   110.85  3.000
 HC6  NAW   CAX  CAS   114.75  3.000
 HC6  CAU   OAT  CAS   114.14  3.000
 HC6  HAUA  CAU  HAU   107.18  3.000
 HC6  HAUA  CAU  CAV   111.87  3.000
 HC6  HAU   CAU  CAV   107.77  3.000
 HC6  HAUA  CAU  OAT   111.54  3.000
 HC6  HAU   CAU  OAT   107.01  3.000
 HC6  CAV   CAU  OAT   111.20  3.000
 HC6  HAVA  CAV  HAV   108.52  3.000
 HC6  HAVA  CAV  NAW   108.06  3.000
 HC6  HAV   CAV  NAW   106.87  3.000
 HC6  HAVA  CAV  CAU   111.05  3.000
 HC6  HAV   CAV  CAU   110.48  3.000
 HC6  NAW   CAV  CAU   111.71  3.000
 HC6  CAY   NAW  CAZ   107.57  3.000
 HC6  CAY   NAW  CAV   108.83  3.000
 HC6  CAZ   NAW  CAV   111.32  3.000
 HC6  CAY   NAW  CAX   107.94  3.000
 HC6  CAZ   NAW  CAX   112.47  3.000
 HC6  CAV   NAW  CAX   108.60  3.000
 HC6  HAZB  CAZ  HAZA  109.80  3.000
 HC6  HAZB  CAZ  HAZ   109.41  3.000
 HC6  HAZA  CAZ  HAZ   109.69  3.000
 HC6  HAZB  CAZ  NAW   111.25  3.000
 HC6  HAZA  CAZ  NAW   108.21  3.000
 HC6  HAZ   CAZ  NAW   108.45  3.000
 HC6  HAYB  CAY  HAYA  109.72  3.000
 HC6  HAYB  CAY  HAY   109.81  3.000
 HC6  HAYA  CAY  HAY   109.94  3.000
 HC6  HAYB  CAY  NAW   109.01  3.000
 HC6  HAYA  CAY  NAW   108.93  3.000
 HC6  HAY   CAY  NAW   109.41  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
 HC6  CONST_01  CAJ  CAK  CAL  CAG    0.00   0.0  0
 HC6  CONST_02  CAJ  CAI  CAH  CAG    0.00   0.0  0
 HC6  CONST_03  CAI  CAH  CAG  CAL    0.00   0.0  0
 HC6  CONST_04  CAI  CAJ  CAK  CAL    0.00   0.0  0
 HC6  CONST_05  CAM  CAJ  CAK  CAL  180.00   0.0  0
 HC6  CONST_06  CAH  CAG  CAL  CAK    0.00   0.0  0
 HC6  CONST_07  CAH  CAI  CAJ  CAK    0.00   0.0  0
 HC6  CONST_10  CAM  CAJ  CAI  CAH  180.00   0.0  0
 HC6  CONST_13  CAQ  CAR  CAM  CAJ  180.00   0.0  0
 HC6  CONST_14  CAO  CAN  CAM  CAJ  180.00   0.0  0
 HC6  CONST_15  CAP  CAQ  CAR  CAM    0.00   0.0  0
 HC6  CONST_16  CAP  CAO  CAN  CAM    0.00   0.0  0
 HC6  CONST_17  CAO  CAN  CAM  CAR    0.00   0.0  0
 HC6  CONST_18  CAO  CAP  CAQ  CAR    0.00   0.0  0
 HC6  CONST_19  CAN  CAM  CAR  CAQ    0.00   0.0  0
 HC6  CONST_20  CAN  CAO  CAP  CAQ    0.00   0.0  0
 HC6  CONST_21  CAK  CAL  CAG  CAD  180.00   0.0  0
 HC6  CONST_22  CAI  CAH  CAG  CAD  180.00   0.0  0
 HC6  CONST_23  CAS  CAP  CAQ  CAR  180.00   0.0  0
 HC6  CONST_24  CAS  CAP  CAO  CAN  180.00   0.0  0
 HC6  CONST_25  HAL  CAL  CAG  CAD    0.00   0.0  0
 HC6  CONST_26  HAH  CAH  CAG  CAD    0.00   0.0  0
 HC6  CONST_27  HAK  CAK  CAL  CAG  180.00   0.0  0
 HC6  CONST_28  HAI  CAI  CAH  CAG  180.00   0.0  0
 HC6  CONST_29  HAR  CAR  CAM  CAJ    0.00   0.0  0
 HC6  CONST_30  HAN  CAN  CAM  CAJ    0.00   0.0  0
 HC6  CONST_31  HAQ  CAQ  CAR  CAM  180.00   0.0  0
 HC6  CONST_32  HAO  CAO  CAN  CAM  180.00   0.0  0
 HC6  Var_01    CAF  CAB  NAA  CAC   52.11  30.0  1
 HC6  Var_02    OAE  CAF  CAB  NAA  -57.57  30.0  1
 HC6  Var_03    CAD  CAC  NAA  CAB  -49.12  30.0  1
 HC6  Var_04    CAV  NAW  CAX  CAS  -48.25  30.0  1
 HC6  Var_05    CAV  CAU  OAT  CAS   59.78  30.0  1
 HC6  Var_06    CAU  CAV  NAW  CAX   51.09  30.0  1
 HC6  Var_07    NAW  CAV  CAU  OAT  -57.34  30.0  1
 HC6  Var_08    HBA  CBA  NAA  CAC   54.13  30.0  3
 HC6  Var_09    HBB  CBB  NAA  CAC   57.02  30.0  3
 HC6  Var_10    HAZ  CAZ  NAW  CAX   56.77  30.0  3
 HC6  Var_11    HAY  CAY  NAW  CAX   60.04  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
 HC6  chir_01  CAD  OAE  CAC  CAG  positiv
 HC6  chir_02  CAS  CAP  CAX  OAT  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
 HC6  plan-1  CAD  0.020
 HC6  plan-1  CAG  0.020
 HC6  plan-1  CAL  0.020
 HC6  plan-1  CAK  0.020
 HC6  plan-1  CAH  0.020
 HC6  plan-1  CAI  0.020
 HC6  plan-1  CAJ  0.020
 HC6  plan-1  CAM  0.020
 HC6  plan-1  HAL  0.020
 HC6  plan-1  HAK  0.020
 HC6  plan-1  HAH  0.020
 HC6  plan-1  HAI  0.020
 HC6  plan-2  CAJ  0.020
 HC6  plan-2  CAM  0.020
 HC6  plan-2  CAR  0.020
 HC6  plan-2  CAQ  0.020
 HC6  plan-2  CAN  0.020
 HC6  plan-2  CAO  0.020
 HC6  plan-2  CAP  0.020
 HC6  plan-2  CAS  0.020
 HC6  plan-2  HAR  0.020
 HC6  plan-2  HAQ  0.020
 HC6  plan-2  HAN  0.020
 HC6  plan-2  HAO  0.020

