# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 04:55:17 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5
#
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
 ERK  ERK  2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide  ligand  64  36  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ERK
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
 ERK  C1   C   CH3   0  -0.675  -7.8972   2.8007   1.1171
 ERK  C2   C   CH1   0  -0.149  -6.6469   2.2451   0.4449
 ERK  C6   C   CH2   0  -0.449  -3.9720   0.3415   2.3485
 ERK  C8   C   CH2   0  -0.272  -2.7835  -1.5672   1.2267
 ERK  C10  C   CR16  0  -0.305  -0.7008  -2.7942   0.2303
 ERK  C11  C   CR16  0  -0.265   0.6752  -2.7154   0.0666
 ERK  C12  C   CR6   0   0.050   1.4064  -1.6198   0.5392
 ERK  C13  C   CR16  0  -0.331   0.7483  -0.5716   1.1764
 ERK  C14  C   CR56  0  -0.055  -0.6185  -0.6728   1.3518
 ERK  C15  C   CR5   0   0.555  -1.5483   0.2768   1.9980
 ERK  N18  N   N     0  -0.477   3.3159  -0.3652  -0.1184
 ERK  C19  C   CR6   0   0.603   4.6316  -0.2172  -0.3139
 ERK  C21  C   CH1   0  -0.068   6.4186   1.3604  -0.9649
 ERK  C22  C   CH2   0  -0.469   6.5259   2.4630  -2.0122
 ERK  C23  C   CH2   0  -0.184   7.9713   2.9241  -2.1330
 ERK  C25  C   CH2   0  -0.186   8.4724   2.3267   0.0725
 ERK  C26  C   CH2   0  -0.456   7.0573   1.8381   0.3400
 ERK  C28  C   CR16  0   0.032   5.1064  -2.3095   0.3860
 ERK  C31  C   CR6   0   0.163  -7.0113   1.3939  -0.7518
 ERK  C35  C   CR16  0  -0.242  -7.8815  -0.6536  -1.6901
 ERK  C36  C   CR16  0  -0.301  -7.4979   0.0999  -0.5894
 ERK  N3   N   NH1   0  -0.640  -5.8712   1.5065   1.4227
 ERK  C4   C   C     0   0.551  -4.6162   1.0980   1.1884
 ERK  O5   O   O     0  -0.471  -4.0155   1.3192   0.1520
 ERK  N7   N   NR5   0  -0.493  -2.7689  -0.3119   1.9480
 ERK  C9   C   CR56  0   0.082  -1.3401  -1.7605   0.8904
 ERK  C17  C   CR6   0   0.323   2.8676  -1.5237   0.3347
 ERK  O24  O   O2    0  -0.483   8.4990   3.3518  -0.8972
 ERK  N27  N   N     0  -0.455   5.5513  -1.1607  -0.0804
 ERK  C29  C   CR6   0  -0.203   3.7634  -2.5569   0.6202
 ERK  CL3  CL  CL    0  -0.117   3.2899  -4.0674   1.3092
 ERK  C32  C   CR16  0  -0.314  -6.9169   1.9190  -2.0351
 ERK  C33  C   CR16  0  -0.243  -7.3029   1.1697  -3.1394
 ERK  C34  C   CR16  0  -0.271  -7.7856  -0.1207  -2.9702
 ERK  H39  H   HCH3  0   0.251  -8.4883   3.3656   0.3982
 ERK  H38  H   HCH3  0   0.234  -8.5253   1.9980   1.5080
 ERK  H40  H   HCH3  0   0.247  -7.6354   3.4661   1.9404
 ERK  H37  H   HCH1  0   0.261  -6.0454   3.0883   0.0937
 ERK  H42  H   HCH2  0   0.306  -3.7511   1.0523   3.1478
 ERK  H43  H   HCH2  0   0.292  -4.6683  -0.3899   2.7655
 ERK  H44  H   HCH2  0   0.279  -3.1778  -2.3762   1.8474
 ERK  H45  H   HCH2  0   0.274  -3.4043  -1.5093   0.3276
 ERK  H46  H   HCR6  0   0.267  -1.2472  -3.6446  -0.1559
 ERK  H47  H   HCR6  0   0.268   1.1831  -3.5123  -0.4589
 ERK  H48  H   HCR6  0   0.263   1.2963   0.2896   1.5369
 ERK  H50  H   HCH1  0   0.246   6.9744   0.4887  -1.3217
 ERK  H51  H   HCH2  0   0.250   6.1790   2.1056  -2.9843
 ERK  H52  H   HCH2  0   0.232   5.8923   3.3100  -1.7281
 ERK  H53  H   HCH2  0   0.200   8.5799   2.1057  -2.5455
 ERK  H54  H   HCH2  0   0.241   8.0465   3.7660  -2.8226
 ERK  H56  H   HCH2  0   0.240   8.9203   2.7325   0.9806
 ERK  H55  H   HCH2  0   0.199   9.0955   1.4791  -0.2509
 ERK  H57  H   HCH2  0   0.227   6.4558   2.6476   0.7650
 ERK  H58  H   HCH2  0   0.244   7.0843   1.0277   1.0720
 ERK  H59  H   HCR6  0   0.290   5.8450  -3.0758   0.5967
 ERK  H63  H   HCR6  0   0.253  -8.2558  -1.6594  -1.5475
 ERK  H64  H   HCR6  0   0.245  -7.5755  -0.3285   0.4032
 ERK  H41  H   HNH1  0   0.405  -6.3083   1.2656   2.2988
 ERK  H49  H   HNH1  0   0.392   4.3292   1.6815  -0.8690
 ERK  H60  H   HCR6  0   0.248  -6.5349   2.9237  -2.1763
 ERK  H61  H   HCR6  0   0.253  -7.2172   1.5918  -4.1326
 ERK  H62  H   HCR6  0   0.253  -8.0815  -0.7087  -3.8294
 ERK  O16  O   O     0  -0.475  -1.2872   1.3589   2.4932
 ERK  N20  N   NH1   0  -0.666   5.0368   0.9664  -0.8021

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
 ERK  O24  C25  single    1.411  0.020  1.411
 ERK  O24  C23  single    1.410  0.020  1.410
 ERK  C25  C26  single    1.521  0.020  1.521
 ERK  C26  C21  single    1.529  0.020  1.529
 ERK  C23  C22  single    1.522  0.020  1.522
 ERK  C22  C21  single    1.524  0.020  1.524
 ERK  C21  N20  single    1.446  0.020  1.446
 ERK  N20  C19  single    1.343  0.020  1.343
 ERK  C19  N18  aromatic  1.338  0.020  1.338
 ERK  C19  N27  aromatic  1.338  0.020  1.338
 ERK  N18  C17  aromatic  1.322  0.020  1.322
 ERK  N27  C28  aromatic  1.317  0.020  1.317
 ERK  C17  C12  single    1.479  0.020  1.479
 ERK  C17  C29  aromatic  1.397  0.020  1.397
 ERK  C28  C29  aromatic  1.386  0.020  1.386
 ERK  C12  C13  aromatic  1.392  0.020  1.392
 ERK  C12  C11  aromatic  1.399  0.020  1.399
 ERK  C13  C14  aromatic  1.382  0.020  1.382
 ERK  C29  CL3  single    1.726  0.020  1.726
 ERK  C11  C10  aromatic  1.388  0.020  1.388
 ERK  O16  C15  double    1.218  0.020  1.218
 ERK  C14  C15  single    1.478  0.020  1.478
 ERK  C14  C9   aromatic  1.385  0.020  1.385
 ERK  C15  N7   single    1.356  0.020  1.356
 ERK  C10  C9   aromatic  1.383  0.020  1.383
 ERK  C9   C8   single    1.495  0.020  1.495
 ERK  N7   C8   single    1.448  0.020  1.448
 ERK  N7   C6   single    1.426  0.020  1.426
 ERK  C6   C4   single    1.527  0.020  1.527
 ERK  C4   N3   single    1.340  0.020  1.340
 ERK  C4   O5   double    1.218  0.020  1.218
 ERK  N3   C2   single    1.450  0.020  1.450
 ERK  C1   C2   single    1.524  0.020  1.524
 ERK  C36  C35  aromatic  1.388  0.020  1.388
 ERK  C36  C31  aromatic  1.392  0.020  1.392
 ERK  C2   C31  single    1.513  0.020  1.513
 ERK  C35  C34  aromatic  1.390  0.020  1.390
 ERK  C31  C32  aromatic  1.390  0.020  1.390
 ERK  C34  C33  aromatic  1.388  0.020  1.388
 ERK  C32  C33  aromatic  1.389  0.020  1.389
 ERK  C1   H39  single    0.970  0.020  1.090
 ERK  C1   H38  single    0.970  0.020  1.090
 ERK  C1   H40  single    0.970  0.020  1.090
 ERK  C2   H37  single    0.970  0.020  1.090
 ERK  C6   H42  single    0.970  0.020  1.090
 ERK  C6   H43  single    0.970  0.020  1.090
 ERK  C8   H44  single    0.970  0.020  1.090
 ERK  C8   H45  single    0.970  0.020  1.090
 ERK  C10  H46  single    0.930  0.020  1.080
 ERK  C11  H47  single    0.930  0.020  1.080
 ERK  C13  H48  single    0.930  0.020  1.080
 ERK  C21  H50  single    0.970  0.020  1.090
 ERK  C22  H51  single    0.970  0.020  1.090
 ERK  C22  H52  single    0.970  0.020  1.090
 ERK  C23  H53  single    0.970  0.020  1.090
 ERK  C23  H54  single    0.970  0.020  1.090
 ERK  C25  H56  single    0.970  0.020  1.090
 ERK  C25  H55  single    0.970  0.020  1.090
 ERK  C26  H57  single    0.970  0.020  1.090
 ERK  C26  H58  single    0.970  0.020  1.090
 ERK  C28  H59  single    0.930  0.020  1.080
 ERK  C35  H63  single    0.930  0.020  1.080
 ERK  C36  H64  single    0.930  0.020  1.080
 ERK  N3   H41  single    0.860  0.020  1.020
 ERK  N20  H49  single    0.860  0.020  1.020
 ERK  C32  H60  single    0.930  0.020  1.080
 ERK  C33  H61  single    0.930  0.020  1.080
 ERK  C34  H62  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
 ERK  H40  C1   H38  108.45  3.000
 ERK  H40  C1   H39  108.20  3.000
 ERK  H38  C1   H39  107.80  3.000
 ERK  H40  C1   C2   111.00  3.000
 ERK  H38  C1   C2   111.21  3.000
 ERK  H39  C1   C2   110.08  3.000
 ERK  H37  C2   N3   108.36  3.000
 ERK  H37  C2   C31  108.19  3.000
 ERK  N3   C2   C31  112.06  3.000
 ERK  H37  C2   C1   108.16  3.000
 ERK  C31  C2   C1   110.87  3.000
 ERK  N3   C2   C1   109.09  3.000
 ERK  H43  C6   H42  106.57  3.000
 ERK  H43  C6   N7   109.76  3.000
 ERK  H42  C6   N7   109.45  3.000
 ERK  H43  C6   C4   110.65  3.000
 ERK  H42  C6   C4   108.59  3.000
 ERK  N7   C6   C4   111.68  3.000
 ERK  H45  C8   H44  107.52  3.000
 ERK  H45  C8   C9   111.71  3.000
 ERK  H44  C8   C9   112.36  3.000
 ERK  H45  C8   N7   111.67  3.000
 ERK  H44  C8   N7   111.24  3.000
 ERK  C9   C8   N7   102.39  3.000
 ERK  H46  C10  C9   121.62  3.000
 ERK  H46  C10  C11  120.20  3.000
 ERK  C9   C10  C11  118.17  3.000
 ERK  H47  C11  C12  119.72  3.000
 ERK  H47  C11  C10  118.76  3.000
 ERK  C12  C11  C10  121.50  3.000
 ERK  C17  C12  C13  118.78  3.000
 ERK  C13  C12  C11  119.81  3.000
 ERK  C17  C12  C11  121.37  3.000
 ERK  H48  C13  C14  121.11  3.000
 ERK  H48  C13  C12  120.81  3.000
 ERK  C14  C13  C12  118.07  3.000
 ERK  C9   C14  C15  108.82  3.000
 ERK  C9   C14  C13  122.06  3.000
 ERK  C15  C14  C13  129.12  3.000
 ERK  O16  C15  N7   126.41  3.000
 ERK  N7   C15  C14  105.74  3.000
 ERK  O16  C15  C14  127.85  3.000
 ERK  C17  N18  C19  118.70  3.000
 ERK  N27  C19  N20  118.52  3.000
 ERK  N27  C19  N18  124.91  3.000
 ERK  N20  C19  N18  116.56  3.000
 ERK  H50  C21  N20  107.77  3.000
 ERK  H50  C21  C26  108.37  3.000
 ERK  N20  C21  C26  112.84  3.000
 ERK  H50  C21  C22  108.45  3.000
 ERK  N20  C21  C22  109.98  3.000
 ERK  C26  C21  C22  109.32  3.000
 ERK  H52  C22  H51  107.47  3.000
 ERK  H52  C22  C23  109.61  3.000
 ERK  H51  C22  C23  109.28  3.000
 ERK  H52  C22  C21  109.90  3.000
 ERK  H51  C22  C21  110.64  3.000
 ERK  C23  C22  C21  109.91  3.000
 ERK  H54  C23  H53  107.39  3.000
 ERK  H54  C23  O24  107.10  3.000
 ERK  H53  C23  O24  110.32  3.000
 ERK  H54  C23  C22  110.46  3.000
 ERK  H53  C23  C22  109.25  3.000
 ERK  O24  C23  C22  112.19  3.000
 ERK  H55  C25  H56  107.38  3.000
 ERK  H55  C25  O24  110.30  3.000
 ERK  H56  C25  O24  107.10  3.000
 ERK  H55  C25  C26  109.33  3.000
 ERK  H56  C25  C26  110.80  3.000
 ERK  O24  C25  C26  111.82  3.000
 ERK  H58  C26  H57  107.58  3.000
 ERK  H58  C26  C25  109.46  3.000
 ERK  H57  C26  C25  110.00  3.000
 ERK  H58  C26  C21  110.51  3.000
 ERK  H57  C26  C21  109.44  3.000
 ERK  C25  C26  C21  109.81  3.000
 ERK  H59  C28  C29  120.06  3.000
 ERK  H59  C28  N27  117.05  3.000
 ERK  C29  C28  N27  122.89  3.000
 ERK  C32  C31  C36  118.86  3.000
 ERK  C32  C31  C2   120.09  3.000
 ERK  C36  C31  C2   120.99  3.000
 ERK  H63  C35  C34  120.09  3.000
 ERK  H63  C35  C36  119.70  3.000
 ERK  C34  C35  C36  120.21  3.000
 ERK  H64  C36  C35  119.47  3.000
 ERK  H64  C36  C31  119.95  3.000
 ERK  C35  C36  C31  120.58  3.000
 ERK  H41  N3   C4   119.01  3.000
 ERK  H41  N3   C2   118.40  3.000
 ERK  C4   N3   C2   122.55  3.000
 ERK  O5   C4   N3   123.72  3.000
 ERK  O5   C4   C6   121.87  3.000
 ERK  N3   C4   C6   114.40  3.000
 ERK  C15  N7   C8   113.82  3.000
 ERK  C8   N7   C6   121.91  3.000
 ERK  C15  N7   C6   123.36  3.000
 ERK  C14  C9   C10  120.35  3.000
 ERK  C10  C9   C8   130.58  3.000
 ERK  C14  C9   C8   109.07  3.000
 ERK  C29  C17  N18  120.04  3.000
 ERK  C29  C17  C12  123.87  3.000
 ERK  N18  C17  C12  116.07  3.000
 ERK  C25  O24  C23  112.01  3.000
 ERK  C28  N27  C19  116.39  3.000
 ERK  CL3  C29  C17  123.56  3.000
 ERK  CL3  C29  C28  119.31  3.000
 ERK  C17  C29  C28  117.06  3.000
 ERK  H60  C32  C33  119.62  3.000
 ERK  H60  C32  C31  119.63  3.000
 ERK  C33  C32  C31  120.75  3.000
 ERK  H61  C33  C34  120.13  3.000
 ERK  H61  C33  C32  119.80  3.000
 ERK  C34  C33  C32  120.07  3.000
 ERK  H62  C34  C33  120.22  3.000
 ERK  H62  C34  C35  120.27  3.000
 ERK  C33  C34  C35  119.52  3.000
 ERK  H49  N20  C21  118.03  3.000
 ERK  H49  N20  C19  115.94  3.000
 ERK  C21  N20  C19  124.71  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
 ERK  CONST_01  C17  C12  C11  C10  180.00   0.0  0
 ERK  CONST_02  C13  C12  C11  C10    0.00   0.0  0
 ERK  CONST_03  C13  C14  C9   C10    0.00   0.0  0
 ERK  CONST_06  C14  C13  C12  C11    0.00   0.0  0
 ERK  CONST_07  C14  C9   C10  C11    0.00   0.0  0
 ERK  CONST_08  C19  N18  C17  C12  180.00   0.0  0
 ERK  CONST_09  C28  C29  C17  C12  180.00   0.0  0
 ERK  CONST_10  C9   C14  C13  C12    0.00   0.0  0
 ERK  CONST_11  C9   C10  C11  C12    0.00   0.0  0
 ERK  CONST_14  C17  C12  C13  C14  180.00   0.0  0
 ERK  CONST_15  C28  N27  C19  N18    0.00   0.0  0
 ERK  CONST_16  C28  C29  C17  N18    0.00   0.0  0
 ERK  CONST_17  C29  C17  N18  C19    0.00   0.0  0
 ERK  CONST_18  C29  C28  N27  C19    0.00   0.0  0
 ERK  CONST_19  C34  C35  C36  C31    0.00   0.0  0
 ERK  CONST_20  C34  C33  C32  C31    0.00   0.0  0
 ERK  CONST_21  C32  C31  C36  C35    0.00   0.0  0
 ERK  CONST_22  C32  C33  C34  C35    0.00   0.0  0
 ERK  CONST_23  C33  C34  C35  C36    0.00   0.0  0
 ERK  CONST_24  C33  C32  C31  C36    0.00   0.0  0
 ERK  CONST_25  N27  C19  N18  C17    0.00   0.0  0
 ERK  CONST_26  N27  C28  C29  C17    0.00   0.0  0
 ERK  CONST_27  C14  C15  N7   C8     0.00   0.0  0
 ERK  CONST_28  C35  C36  C31  C2   180.00   0.0  0
 ERK  CONST_29  C33  C32  C31  C2   180.00   0.0  0
 ERK  CONST_30  CL3  C29  C17  C12    0.00   0.0  0
 ERK  CONST_31  CL3  C29  C17  N18  180.00   0.0  0
 ERK  CONST_32  N20  C19  N27  C28  180.00   0.0  0
 ERK  CONST_33  N20  C19  N18  C17  180.00   0.0  0
 ERK  CONST_34  CL3  C29  C28  N27  180.00   0.0  0
 ERK  CONST_35  C21  N20  C19  N18  180.00   0.0  0
 ERK  CONST_36  N27  C19  N20  C21    0.00   0.0  0
 ERK  CONST_37  C14  C15  N7   C6   180.00   0.0  0
 ERK  CONST_38  O16  C15  N7   C8   180.00   0.0  0
 ERK  CONST_39  H46  C10  C9   C8     0.00   0.0  0
 ERK  CONST_40  H48  C13  C12  C11  180.00   0.0  0
 ERK  CONST_41  H47  C11  C12  C13  180.00   0.0  0
 ERK  CONST_42  H59  C28  N27  C19  180.00   0.0  0
 ERK  CONST_43  H63  C35  C36  C31  180.00   0.0  0
 ERK  CONST_44  H61  C33  C32  C31  180.00   0.0  0
 ERK  CONST_45  H62  C34  C35  C36  180.00   0.0  0
 ERK  CONST_46  H60  C32  C31  C36  180.00   0.0  0
 ERK  CONST_47  H64  C36  C31  C32  180.00   0.0  0
 ERK  CONST_48  O16  C15  N7   C6     0.00   0.0  0
 ERK  CONST_49  H49  N20  C19  N18    0.00   0.0  0
 ERK  CONST_50  C6   C4   N3   C2   180.00   0.0  0
 ERK  CONST_51  O5   C4   N3   C2     0.00   0.0  0
 ERK  CONST_52  H41  N3   C4   C6     0.00   0.0  0
 ERK  Var_01    O24  C25  C26  C21   56.86  30.0  1
 ERK  Var_02    O24  C23  C22  C21  -56.15  30.0  1
 ERK  Var_03    C26  C25  O24  C23  -59.97  30.0  1
 ERK  Var_04    H44  C8   C9   C10   58.90  30.0  1
 ERK  Var_05    C4   C6   N7   C8   -79.16  30.0  3
 ERK  Var_06    N7   C6   C4   N3   167.35  30.0  1

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
 ERK  chir_01  C2   N3   C1   C31  positiv
 ERK  chir_02  C21  C26  C22  N20  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
 ERK  plan-1  C12  0.020
 ERK  plan-1  N18  0.020
 ERK  plan-1  C19  0.020
 ERK  plan-1  C28  0.020
 ERK  plan-1  C17  0.020
 ERK  plan-1  N27  0.020
 ERK  plan-1  C29  0.020
 ERK  plan-1  CL3  0.020
 ERK  plan-1  H59  0.020
 ERK  plan-1  N20  0.020
 ERK  plan-2  C2   0.020
 ERK  plan-2  C31  0.020
 ERK  plan-2  C35  0.020
 ERK  plan-2  C36  0.020
 ERK  plan-2  C32  0.020
 ERK  plan-2  C33  0.020
 ERK  plan-2  C34  0.020
 ERK  plan-2  H63  0.020
 ERK  plan-2  H64  0.020
 ERK  plan-2  H60  0.020
 ERK  plan-2  H61  0.020
 ERK  plan-2  H62  0.020
 ERK  plan-3  C2   0.020
 ERK  plan-3  C6   0.020
 ERK  plan-3  N3   0.020
 ERK  plan-3  C4   0.020
 ERK  plan-3  O5   0.020
 ERK  plan-3  H41  0.020
 ERK  plan-4  C19  0.020
 ERK  plan-4  C21  0.020
 ERK  plan-4  H49  0.020
 ERK  plan-4  N20  0.020
 ERK  plan-5  C6   0.020
 ERK  plan-5  C8   0.020
 ERK  plan-5  C10  0.020
 ERK  plan-5  C11  0.020
 ERK  plan-5  C12  0.020
 ERK  plan-5  C13  0.020
 ERK  plan-5  C14  0.020
 ERK  plan-5  C15  0.020
 ERK  plan-5  N7   0.020
 ERK  plan-5  C9   0.020
 ERK  plan-5  C17  0.020
 ERK  plan-5  H46  0.020
 ERK  plan-5  H47  0.020
 ERK  plan-5  H48  0.020
 ERK  plan-5  O16  0.020

