# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 18:09:02 2022
#   Inital geometry file: a 138 line input string
#   Ligand name: 1-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)piperidine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1nc(N)nc(N)c1OCCCOc2ccccc2N3CCC(CC3)C(O)=O
#
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
 HEI  HEI  "1-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)piperidine-4-carboxylic acid"  ligand  58  30  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HEI
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
 HEI  C01   C  CH3    0  -0.667   5.5314   3.1474  16.0304
 HEI  C02   C  CH2    0  -0.501   6.9937   3.0586  16.4600
 HEI  C03   C  CR6    0   0.222   7.8593   4.0452  15.7315
 HEI  C05   C  CR6    0   0.508   8.4315   6.2222  15.4115
 HEI  C08   C  CR6    0   0.431   9.5726   4.6781  14.2036
 HEI  C10   C  CR6    0   0.125   8.7924   3.6582  14.7932
 HEI  C12   C  CH2    0  -0.173   8.2988   1.9279  13.2822
 HEI  C13   C  CH2    0  -0.499   8.4549   0.4283  13.1408
 HEI  C14   C  CH2    0  -0.193   7.8139  -0.3714  14.2572
 HEI  C16   C  CR6    0   0.361   5.6167  -0.6112  15.1726
 HEI  C17   C  CR16   0  -0.386   6.0537  -1.4173  16.2146
 HEI  C18   C  CR16   0  -0.262   5.1585  -1.8497  17.1910
 HEI  C19   C  CR16   0  -0.273   3.8284  -1.4830  17.1217
 HEI  C20   C  CR16   0  -0.329   3.3844  -0.6981  16.0603
 HEI  C21   C  CR6    0   0.243   4.2531  -0.2528  15.0703
 HEI  C23   C  CH2    0  -0.306   2.6710   1.3858  14.2181
 HEI  C24   C  CH2    0  -0.413   2.6056   2.4957  13.1788
 HEI  C25   C  CH1    0  -0.389   2.6265   1.9401  11.7602
 HEI  C26   C  CH2    0  -0.421   3.8263   1.0095  11.5998
 HEI  C27   C  CH2    0  -0.295   3.8518  -0.0475  12.6899
 HEI  C28   C  C      0   0.427   2.5610   3.0205  10.6569
 HEI  N04   N  N      0  -0.498   7.6769   5.3342  16.0470
 HEI  N06   N  NH2    0  -0.825   8.2010   7.5360  15.6730
 HEI  N07   N  N      0  -0.500   9.3827   5.9534  14.5158
 HEI  N09   N  NH2    0  -0.823  10.5200   4.3850  13.2881
 HEI  N22   N  NT     0  -0.489   3.8522   0.5722  14.0104
 HEI  O11   O  O2     0  -0.494   9.0024   2.3528  14.4508
 HEI  O15   O  O2     0  -0.471   6.4238  -0.1113  14.2183
 HEI  O29   O  O      0  -0.600   2.1970   4.1654  10.9931
 HEI  O30   O  OC    -1  -0.611   2.8567   2.6495   9.5020
 HEI  H012  H  HCH3   0   0.230   4.9190   2.4631  16.6178
 HEI  H011  H  HCH3   0   0.225   5.1426   4.1556  16.1728
 HEI  H013  H  HCH3   0   0.231   5.4057   2.8788  14.9813
 HEI  H021  H  HCH2   0   0.244   7.0676   3.2767  17.5283
 HEI  H022  H  HCH2   0   0.249   7.3624   2.0432  16.3191
 HEI  H121  H  HCH2   0   0.228   7.2430   2.2077  13.3572
 HEI  H122  H  HCH2   0   0.230   8.7041   2.4254  12.3945
 HEI  H132  H  HCH2   0   0.247   8.0243   0.1296  12.1818
 HEI  H131  H  HCH2   0   0.247   9.5158   0.1698  13.0956
 HEI  H142  H  HCH2   0   0.237   8.0092  -1.4399  14.1134
 HEI  H141  H  HCH2   0   0.225   8.2360  -0.0888  15.2273
 HEI  H171  H  HCR6   0   0.272   7.0946  -1.7020  16.2936
 HEI  H181  H  HCR6   0   0.247   5.5177  -2.4679  18.0034
 HEI  H191  H  HCR6   0   0.244   3.1270  -1.8093  17.8785
 HEI  H201  H  HCR6   0   0.258   2.3371  -0.4298  16.0072
 HEI  H232  H  HCH2   0   0.194   1.7444   0.7886  14.1662
 HEI  H231  H  HCH2   0   0.238   2.7143   1.8187  15.2199
 HEI  H242  H  HCH2   0   0.217   1.7025   3.0840  13.3488
 HEI  H241  H  HCH2   0   0.206   3.4564   3.1685  13.3286
 HEI  H251  H  HCH1   0   0.210   1.7255   1.3175  11.6416
 HEI  H261  H  HCH2   0   0.204   4.7572   1.5863  11.6443
 HEI  H262  H  HCH2   0   0.219   3.8013   0.5179  10.6266
 HEI  H272  H  HCH2   0   0.194   2.9732  -0.7051  12.5788
 HEI  H271  H  HCH2   0   0.244   4.7321  -0.6780  12.5787
 HEI  H062  H  HNH2   0   0.383   7.6888   7.7545  16.5105
 HEI  H061  H  HNH2   0   0.384   8.9222   8.1908  15.4230
 HEI  H092  H  HNH2   0   0.391  11.1724   5.1128  13.0478
 HEI  H091  H  HNH2   0   0.399  10.8719   3.4443  13.2306

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
 HEI  C02  C01   single    1.527  0.020  1.527
 HEI  C03  C02   single    1.501  0.020  1.501
 HEI  N04  C03   aromatic  1.340  0.020  1.340
 HEI  C05  N04   aromatic  1.327  0.020  1.327
 HEI  N06  C05   single    1.359  0.020  1.359
 HEI  N07  C05   aromatic  1.334  0.020  1.334
 HEI  C08  N07   aromatic  1.327  0.020  1.327
 HEI  N09  C08   single    1.350  0.020  1.350
 HEI  C10  C08   aromatic  1.413  0.020  1.413
 HEI  O11  C10   single    1.366  0.020  1.366
 HEI  C12  O11   single    1.429  0.020  1.429
 HEI  C13  C12   single    1.514  0.020  1.514
 HEI  C14  C13   single    1.516  0.020  1.516
 HEI  O15  C14   single    1.415  0.020  1.415
 HEI  C16  O15   single    1.346  0.020  1.346
 HEI  C17  C16   aromatic  1.388  0.020  1.388
 HEI  C18  C17   aromatic  1.393  0.020  1.393
 HEI  C19  C18   aromatic  1.381  0.020  1.381
 HEI  C20  C19   aromatic  1.393  0.020  1.393
 HEI  C21  C20   aromatic  1.390  0.020  1.390
 HEI  N22  C21   single    1.402  0.020  1.402
 HEI  C23  N22   single    1.449  0.020  1.449
 HEI  C24  C23   single    1.522  0.020  1.522
 HEI  C25  C24   single    1.524  0.020  1.524
 HEI  C27  C26   single    1.519  0.020  1.519
 HEI  C26  C25   single    1.527  0.020  1.527
 HEI  C28  C25   single    1.546  0.020  1.546
 HEI  O29  C28   deloc     1.247  0.020  1.247
 HEI  O30  C28   deloc     1.249  0.020  1.249
 HEI  C03  C10   aromatic  1.379  0.020  1.379
 HEI  C16  C21   aromatic  1.414  0.020  1.414
 HEI  N22  C27   single    1.459  0.020  1.459
 HEI  C01  H012  single    0.970  0.020  1.090
 HEI  C01  H011  single    0.970  0.020  1.090
 HEI  C01  H013  single    0.970  0.020  1.090
 HEI  C02  H021  single    0.970  0.020  1.090
 HEI  C02  H022  single    0.970  0.020  1.090
 HEI  C12  H121  single    0.970  0.020  1.090
 HEI  C12  H122  single    0.970  0.020  1.090
 HEI  C13  H132  single    0.970  0.020  1.090
 HEI  C13  H131  single    0.970  0.020  1.090
 HEI  C14  H142  single    0.970  0.020  1.090
 HEI  C14  H141  single    0.970  0.020  1.090
 HEI  C17  H171  single    0.930  0.020  1.080
 HEI  C18  H181  single    0.930  0.020  1.080
 HEI  C19  H191  single    0.930  0.020  1.080
 HEI  C20  H201  single    0.930  0.020  1.080
 HEI  C23  H232  single    0.970  0.020  1.090
 HEI  C23  H231  single    0.970  0.020  1.090
 HEI  C24  H242  single    0.970  0.020  1.090
 HEI  C24  H241  single    0.970  0.020  1.090
 HEI  C25  H251  single    0.970  0.020  1.090
 HEI  C26  H261  single    0.970  0.020  1.090
 HEI  C26  H262  single    0.970  0.020  1.090
 HEI  C27  H272  single    0.970  0.020  1.090
 HEI  C27  H271  single    0.970  0.020  1.090
 HEI  N06  H062  single    0.890  0.020  1.040
 HEI  N06  H061  single    0.890  0.020  1.040
 HEI  N09  H092  single    0.890  0.020  1.040
 HEI  N09  H091  single    0.890  0.020  1.040

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
 HEI  H013  C01  H011  108.21  3.000
 HEI  H013  C01  H012  107.40  3.000
 HEI  H011  C01  H012  108.06  3.000
 HEI  H013  C01  C02   111.52  3.000
 HEI  H011  C01  C02   111.02  3.000
 HEI  H012  C01  C02   110.48  3.000
 HEI  H022  C02  H021  106.83  3.000
 HEI  H022  C02  C03   110.77  3.000
 HEI  H021  C02  C03   107.71  3.000
 HEI  H022  C02  C01   110.00  3.000
 HEI  H021  C02  C01   109.16  3.000
 HEI  C03   C02  C01   112.18  3.000
 HEI  N04   C03  C10   121.51  3.000
 HEI  C10   C03  C02   122.42  3.000
 HEI  N04   C03  C02   116.08  3.000
 HEI  N07   C05  N06   116.42  3.000
 HEI  N07   C05  N04   126.30  3.000
 HEI  N06   C05  N04   117.27  3.000
 HEI  N09   C08  N07   117.96  3.000
 HEI  N09   C08  C10   120.92  3.000
 HEI  N07   C08  C10   121.11  3.000
 HEI  O11   C10  C08   120.03  3.000
 HEI  O11   C10  C03   122.89  3.000
 HEI  C08   C10  C03   117.07  3.000
 HEI  H122  C12  H121  107.24  3.000
 HEI  H122  C12  O11   110.22  3.000
 HEI  H121  C12  O11   110.05  3.000
 HEI  H122  C12  C13   109.63  3.000
 HEI  H121  C12  C13   111.03  3.000
 HEI  O11   C12  C13   108.67  3.000
 HEI  H131  C13  H132  106.36  3.000
 HEI  H131  C13  C14   108.43  3.000
 HEI  H132  C13  C14   109.61  3.000
 HEI  H131  C13  C12   109.76  3.000
 HEI  H132  C13  C12   108.18  3.000
 HEI  C14   C13  C12   114.21  3.000
 HEI  H141  C14  H142  107.41  3.000
 HEI  H141  C14  O15   110.83  3.000
 HEI  H142  C14  O15   110.54  3.000
 HEI  H141  C14  C13   110.69  3.000
 HEI  H142  C14  C13   110.03  3.000
 HEI  O15   C14  C13   107.36  3.000
 HEI  O15   C16  C21   115.65  3.000
 HEI  C21   C16  C17   120.35  3.000
 HEI  O15   C16  C17   124.00  3.000
 HEI  H171  C17  C18   119.03  3.000
 HEI  H171  C17  C16   120.70  3.000
 HEI  C18   C17  C16   120.26  3.000
 HEI  H181  C18  C19   120.58  3.000
 HEI  H181  C18  C17   119.34  3.000
 HEI  C19   C18  C17   120.07  3.000
 HEI  H191  C19  C20   119.75  3.000
 HEI  H191  C19  C18   120.59  3.000
 HEI  C20   C19  C18   119.65  3.000
 HEI  H201  C20  C21   119.36  3.000
 HEI  H201  C20  C19   119.05  3.000
 HEI  C21   C20  C19   121.60  3.000
 HEI  N22   C21  C20   123.24  3.000
 HEI  N22   C21  C16   118.68  3.000
 HEI  C20   C21  C16   118.03  3.000
 HEI  H231  C23  H232  106.92  3.000
 HEI  H231  C23  N22   108.76  3.000
 HEI  H232  C23  N22   111.95  3.000
 HEI  H231  C23  C24   109.82  3.000
 HEI  H232  C23  C24   109.06  3.000
 HEI  N22   C23  C24   110.27  3.000
 HEI  H241  C24  H242  106.90  3.000
 HEI  H241  C24  C25   109.92  3.000
 HEI  H242  C24  C25   110.67  3.000
 HEI  H241  C24  C23   108.74  3.000
 HEI  H242  C24  C23   108.80  3.000
 HEI  C25   C24  C23   111.67  3.000
 HEI  H251  C25  C28   106.47  3.000
 HEI  H251  C25  C26   106.68  3.000
 HEI  C28   C25  C26   112.60  3.000
 HEI  H251  C25  C24   107.17  3.000
 HEI  C28   C25  C24   114.15  3.000
 HEI  C26   C25  C24   109.32  3.000
 HEI  H262  C26  H261  107.04  3.000
 HEI  H262  C26  C27   109.10  3.000
 HEI  H261  C26  C27   108.84  3.000
 HEI  H262  C26  C25   110.52  3.000
 HEI  H261  C26  C25   110.02  3.000
 HEI  C27   C26  C25   111.22  3.000
 HEI  H271  C27  H272  106.77  3.000
 HEI  H271  C27  N22   109.78  3.000
 HEI  H272  C27  N22   110.16  3.000
 HEI  H271  C27  C26   110.09  3.000
 HEI  H272  C27  C26   109.22  3.000
 HEI  N22   C27  C26   110.74  3.000
 HEI  O30   C28  O29   126.24  3.000
 HEI  O30   C28  C25   116.26  3.000
 HEI  O29   C28  C25   117.49  3.000
 HEI  C05   N04  C03   116.98  3.000
 HEI  H061  N06  H062  115.52  3.000
 HEI  H061  N06  C05   117.38  3.000
 HEI  H062  N06  C05   117.16  3.000
 HEI  C08   N07  C05   116.99  3.000
 HEI  H091  N09  H092  115.84  3.000
 HEI  H091  N09  C08   119.17  3.000
 HEI  H092  N09  C08   117.38  3.000
 HEI  C27   N22  C23   111.60  3.000
 HEI  C27   N22  C21   115.76  3.000
 HEI  C23   N22  C21   117.08  3.000
 HEI  C12   O11  C10   114.43  3.000
 HEI  C16   O15  C14   120.09  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
 HEI  CONST_01  N07   C05  N04  C03     0.00   0.0  0
 HEI  CONST_02  N07   C08  C10  C03     0.00   0.0  0
 HEI  CONST_03  C10   C03  N04  C05     0.00   0.0  0
 HEI  CONST_04  C10   C08  N07  C05     0.00   0.0  0
 HEI  CONST_05  N04   C05  N07  C08     0.00   0.0  0
 HEI  CONST_06  N04   C03  C10  C08     0.00   0.0  0
 HEI  CONST_07  C19   C18  C17  C16     0.00   0.0  0
 HEI  CONST_08  C19   C20  C21  C16     0.00   0.0  0
 HEI  CONST_09  C20   C21  C16  C17     0.00   0.0  0
 HEI  CONST_10  C20   C19  C18  C17     0.00   0.0  0
 HEI  CONST_11  C21   C16  C17  C18     0.00   0.0  0
 HEI  CONST_12  C21   C20  C19  C18     0.00   0.0  0
 HEI  CONST_13  N22   C21  C16  C17   180.00   0.0  0
 HEI  CONST_14  N22   C21  C20  C19   180.00   0.0  0
 HEI  CONST_15  C05   N04  C03  C02   180.00   0.0  0
 HEI  CONST_16  C08   C10  C03  C02   180.00   0.0  0
 HEI  CONST_17  N06   C05  N04  C03   180.00   0.0  0
 HEI  CONST_18  N09   C08  C10  C03   180.00   0.0  0
 HEI  CONST_19  N09   C08  N07  C05   180.00   0.0  0
 HEI  CONST_20  N06   C05  N07  C08   180.00   0.0  0
 HEI  CONST_21  O15   C16  C17  C18   180.00   0.0  0
 HEI  CONST_22  O15   C16  C21  C20   180.00   0.0  0
 HEI  CONST_23  O11   C10  C03  N04   180.00   0.0  0
 HEI  CONST_24  O11   C10  C08  N07   180.00   0.0  0
 HEI  CONST_25  O15   C16  C21  N22     0.00   0.0  0
 HEI  CONST_26  H181  C18  C17  C16   180.00   0.0  0
 HEI  CONST_27  H201  C20  C21  C16   180.00   0.0  0
 HEI  CONST_28  H191  C19  C18  C17   180.00   0.0  0
 HEI  CONST_29  H201  C20  C19  C18   180.00   0.0  0
 HEI  CONST_30  H171  C17  C18  C19   180.00   0.0  0
 HEI  CONST_31  H181  C18  C19  C20   180.00   0.0  0
 HEI  CONST_32  H191  C19  C20  C21   180.00   0.0  0
 HEI  CONST_33  H171  C17  C16  C21   180.00   0.0  0
 HEI  CONST_34  H201  C20  C21  N22     0.00   0.0  0
 HEI  CONST_35  H092  N09  C08  C10   180.00   0.0  0
 HEI  CONST_41  H092  N09  C08  N07     0.00   0.0  0
 HEI  Var_01    C23   N22  C21  C16  -153.60  30.0  1
 HEI  Var_02    C27   N22  C21  C16    71.52  30.0  1
 HEI  Var_03    C23   N22  C21  C20    23.86  30.0  1
 HEI  Var_04    C27   N22  C21  C20  -111.02  30.0  1
 HEI  Var_05    C24   C23  N22  C21   163.33  30.0  1
 HEI  Var_06    C26   C27  N22  C21  -162.52  30.0  1
 HEI  Var_07    C26   C27  N22  C23    60.22  30.0  1
 HEI  Var_08    C27   N22  C23  C24   -60.01  30.0  1
 HEI  Var_09    N22   C23  C24  C25    56.80  30.0  1
 HEI  Var_10    N22   C27  C26  C25   -56.43  30.0  1
 HEI  Var_11    H232  C23  N22  C21   -75.06  30.0  1
 HEI  Var_12    H231  C23  N22  C21    42.85  30.0  1
 HEI  Var_13    H272  C27  N22  C21    76.55  30.0  1
 HEI  Var_14    H271  C27  N22  C21   -40.75  30.0  1
 HEI  Var_15    H272  C27  N22  C23   -60.72  30.0  1
 HEI  Var_16    H271  C27  N22  C23  -178.02  30.0  1
 HEI  Var_17    H232  C23  C24  C25   -66.50  30.0  1
 HEI  Var_18    H231  C23  C24  C25   176.64  30.0  1
 HEI  Var_19    H272  C27  C26  C25    65.06  30.0  1
 HEI  Var_20    H271  C27  C26  C25  -178.01  30.0  1
 HEI  Var_21    H232  C23  N22  C27    61.59  30.0  1
 HEI  Var_22    H231  C23  N22  C27   179.51  30.0  1
 HEI  Var_23    H242  C24  C23  N22   179.25  30.0  1
 HEI  Var_24    H241  C24  C23  N22   -64.66  30.0  1
 HEI  Var_25    H261  C26  C27  N22    64.94  30.0  1
 HEI  Var_26    H262  C26  C27  N22  -178.59  30.0  1
 HEI  Var_27    N04   C03  C02  C01    69.88  30.0  2
 HEI  Var_28    C10   C03  C02  C01  -110.26  30.0  2
 HEI  Var_29    C12   O11  C10  C03    96.18  30.0  1
 HEI  Var_30    C12   O11  C10  C08   -85.51  30.0  1
 HEI  Var_31    C17   C16  O15  C14    -1.56  30.0  2
 HEI  Var_32    C21   C16  O15  C14   177.76  30.0  2
 HEI  Var_33    H021  C02  C03  C10   129.58  30.0  2
 HEI  Var_34    H022  C02  C03  C10    13.08  30.0  2
 HEI  Var_35    H021  C02  C03  N04   -50.28  30.0  2
 HEI  Var_36    H022  C02  C03  N04  -166.78  30.0  2
 HEI  Var_37    C13   C12  O11  C10  -171.62  30.0  3
 HEI  Var_38    C16   O15  C14  C13  -174.65  30.0  2
 HEI  Var_39    H012  C01  C02  C03  -176.59  30.0  3
 HEI  Var_40    H011  C01  C02  C03   -56.72  30.0  3
 HEI  Var_41    H013  C01  C02  C03    64.04  30.0  3
 HEI  Var_42    H121  C12  O11  C10   -49.85  30.0  3
 HEI  Var_43    H122  C12  O11  C10    68.22  30.0  3
 HEI  Var_44    H142  C14  O15  C16    65.33  30.0  3
 HEI  Var_45    H141  C14  O15  C16   -53.64  30.0  3
 HEI  Var_46    O15   C14  C13  C12    62.41  30.0  1
 HEI  Var_47    O11   C12  C13  C14    64.74  30.0  3
 HEI  Var_48    H142  C14  C13  C12  -177.24  30.0  1
 HEI  Var_49    H141  C14  C13  C12   -58.68  30.0  1
 HEI  Var_50    H121  C12  C13  C14   -56.43  30.0  3
 HEI  Var_51    H122  C12  C13  C14  -174.73  30.0  3
 HEI  Var_52    H132  C13  C12  O11  -172.91  30.0  1
 HEI  Var_53    H131  C13  C12  O11   -57.26  30.0  1
 HEI  Var_54    H132  C13  C14  O15   -59.15  30.0  3
 HEI  Var_55    H131  C13  C14  O15  -174.86  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
 HEI  chir_01  C25  C24  C26  C28  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
 HEI  plan-1  C16   0.020
 HEI  plan-1  C17   0.020
 HEI  plan-1  C18   0.020
 HEI  plan-1  C19   0.020
 HEI  plan-1  C20   0.020
 HEI  plan-1  C21   0.020
 HEI  plan-1  N22   0.020
 HEI  plan-1  O15   0.020
 HEI  plan-1  H171  0.020
 HEI  plan-1  H181  0.020
 HEI  plan-1  H191  0.020
 HEI  plan-1  H201  0.020
 HEI  plan-2  C02   0.020
 HEI  plan-2  C03   0.020
 HEI  plan-2  C05   0.020
 HEI  plan-2  C08   0.020
 HEI  plan-2  C10   0.020
 HEI  plan-2  N04   0.020
 HEI  plan-2  N06   0.020
 HEI  plan-2  N07   0.020
 HEI  plan-2  N09   0.020
 HEI  plan-2  O11   0.020
 HEI  plan-3  C05   0.020
 HEI  plan-3  N06   0.020
 HEI  plan-3  H062  0.020
 HEI  plan-3  H061  0.020
 HEI  plan-4  C08   0.020
 HEI  plan-4  N09   0.020
 HEI  plan-4  H092  0.020
 HEI  plan-4  H091  0.020
 HEI  plan-5  C25   0.020
 HEI  plan-5  C28   0.020
 HEI  plan-5  O29   0.020
 HEI  plan-5  O30   0.020

