# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 23:29:59 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: 6'-chloro-1,4-dimethyl-5'-(2-methyl-6-{[4-(methylamino)pyrimidin-2-yl]amino}-1H-indol-1-yl)-3,3'-bipyridin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1ccnc(Nc2ccc3cc(C)n(c4cc(cnc4Cl)C5=C(C)C=CN(C)C5=O)c3c2)n1
#
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
 5EW  5EW  6'-chloro-1,4-dimethyl-5'-(2-methyl-6-{[4-(methylamino)pyrimidin-2-yl]amino}-1H-indol-1-yl)-3,3'-bipyridin-2(1H)-one  ligand  59  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5EW
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
 5EW  C1   C   CR6   0   0.574   4.7196  -0.4291  -0.1856
 5EW  C3   C   CR6   0   0.342   2.7401   1.0819  -0.3698
 5EW  C12  C   CR6   0   0.239  -1.6377   1.3509   0.3463
 5EW  C13  C   CR16  0  -0.136  -2.2708   0.2113  -0.1127
 5EW  C14  C   CR6   0  -0.029  -3.0850  -0.5253   0.7442
 5EW  C15  C   CR16  0  -0.078  -3.2209  -0.0503   2.0426
 5EW  C17  C   CR6   0   0.131  -1.8540   1.7145   1.6747
 5EW  C20  C   CR16  0  -0.022   6.2397  -0.8212  -1.7918
 5EW  C21  C   CR16  0  -0.454   6.9310  -1.6929  -0.9887
 5EW  C22  C   CR6   0   0.527   6.3975  -1.8915   0.3039
 5EW  C25  C   CR6   0  -0.239  -3.7963  -1.7332   0.2887
 5EW  C26  C   CR6   0   0.567  -4.7006  -1.5386  -0.8246
 5EW  C28  C   CR16  0   0.055  -5.2551  -3.8642  -0.6403
 5EW  C29  C   CR16  0  -0.431  -4.3978  -4.0534   0.3908
 5EW  C30  C   CR6   0   0.218  -3.6380  -2.9616   0.8799
 5EW  N2   N   NH1   0  -0.763   3.5927   0.1836   0.2783
 5EW  C4   C   CR16  0  -0.406   1.3885   1.0232  -0.0493
 5EW  C5   C   CR56  0   0.362   0.5425   1.9553  -0.6345
 5EW  C6   C   CR56  0   0.081   0.9900   2.9350  -1.5386
 5EW  C7   C   CR16  0  -0.355   2.3522   2.9727  -1.8445
 5EW  C8   C   CR16  0  -0.303   3.2140   2.0641  -1.2628
 5EW  C9   C   CR15  0  -0.459  -0.1584   3.6949  -1.9306
 5EW  C10  C   CR5   0   0.334  -1.2372   3.1768  -1.2803
 5EW  N11  N   NR5   0  -0.672  -0.8151   2.1143  -0.4962
 5EW  N16  N   N     0  -0.386  -2.6141   1.0416   2.4968
 5EW  CL   CL  CL    0  -0.074  -1.0955   3.1435   2.2842
 5EW  N19  N   N     0  -0.487   5.1333  -0.1759  -1.4235
 5EW  N23  N   N     0  -0.526   5.2934  -1.2508   0.6902
 5EW  N27  N   NR6   0  -0.507  -5.4077  -2.6577  -1.2320
 5EW  O31  O   O     0  -0.496  -4.8679  -0.4660  -1.4002
 5EW  C32  C   CH3   0  -0.518  -6.3362  -2.4981  -2.3415
 5EW  C33  C   CH3   0  -0.749  -2.6978  -3.2134   2.0179
 5EW  N34  N   NH1   0  -0.641   6.9621  -2.7206   1.1914
 5EW  C35  C   CH3   0  -0.528   8.1665  -3.4723   0.9494
 5EW  H1   H   HCR6  0   0.284  -2.1109  -0.1007  -1.1364
 5EW  H2   H   HCR6  0   0.279  -3.8598  -0.5668   2.7499
 5EW  H3   H   HCR6  0   0.261   6.5901  -0.6253  -2.7999
 5EW  H4   H   HCR6  0   0.273   7.8252  -2.1887  -1.3348
 5EW  H5   H   HCH3  0   0.254  -3.3137   2.7606  -1.6287
 5EW  H6   H   HCH3  0   0.251  -3.0146   3.9093  -0.3310
 5EW  H7   H   HCH3  0   0.267  -2.8025   4.4045  -2.0080
 5EW  H8   H   HCR6  0   0.309  -5.8533  -4.6697  -1.0412
 5EW  H9   H   HCR6  0   0.273  -4.2988  -5.0369   0.8262
 5EW  H10  H   HNH1  0   0.398   3.2717  -0.1728   1.1649
 5EW  H11  H   HCR6  0   0.267   1.0140   0.2682   0.6324
 5EW  H12  H   HCR6  0   0.247   2.7432   3.7160  -2.5282
 5EW  H13  H   HCR6  0   0.259   4.2663   2.1065  -1.4957
 5EW  H14  H   HCR5  0   0.251  -0.1824   4.5268  -2.6171
 5EW  H15  H   HCH3  0   0.261  -5.8100  -2.1829  -3.2399
 5EW  H16  H   HCH3  0   0.257  -6.8212  -3.4504  -2.5318
 5EW  H17  H   HCH3  0   0.261  -7.0960  -1.7572  -2.1022
 5EW  H18  H   HCH3  0   0.266  -3.2370  -3.1954   2.9671
 5EW  H19  H   HCH3  0   0.263  -2.2500  -4.2025   1.9274
 5EW  H20  H   HCH3  0   0.257  -1.8966  -2.4802   2.0777
 5EW  H21  H   HNH1  0   0.392   6.5267  -2.7812   2.0966
 5EW  H22  H   HCH3  0   0.237   9.0270  -2.8238   0.7686
 5EW  H23  H   HCH3  0   0.266   8.3769  -4.0753   1.8279
 5EW  H24  H   HCH3  0   0.239   8.0614  -4.1448   0.0959
 5EW  C24  C   CH3   0  -0.744  -2.6651   3.5800  -1.3119

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
 5EW  C9   C10  aromatic  1.362  0.020  1.362
 5EW  C9   C6   aromatic  1.432  0.020  1.432
 5EW  C24  C10  single    1.484  0.020  1.484
 5EW  C7   C6   aromatic  1.397  0.020  1.397
 5EW  C7   C8   aromatic  1.381  0.020  1.381
 5EW  C10  N11  aromatic  1.386  0.020  1.386
 5EW  C6   C5   aromatic  1.406  0.020  1.406
 5EW  CL   C17  single    1.729  0.020  1.729
 5EW  C8   C3   aromatic  1.409  0.020  1.409
 5EW  N11  C5   aromatic  1.374  0.020  1.374
 5EW  N11  C12  single    1.403  0.020  1.403
 5EW  C5   C4   aromatic  1.388  0.020  1.388
 5EW  C12  C17  aromatic  1.394  0.020  1.394
 5EW  C12  C13  aromatic  1.382  0.020  1.382
 5EW  C3   C4   aromatic  1.390  0.020  1.390
 5EW  C3   N2   single    1.398  0.020  1.398
 5EW  C17  N16  aromatic  1.306  0.020  1.306
 5EW  N2   C1   single    1.364  0.020  1.364
 5EW  N16  C15  aromatic  1.329  0.020  1.329
 5EW  C13  C14  aromatic  1.393  0.020  1.393
 5EW  C33  C30  single    1.497  0.020  1.497
 5EW  C15  C14  aromatic  1.389  0.020  1.389
 5EW  C14  C25  single    1.474  0.020  1.474
 5EW  C1   N23  aromatic  1.331  0.020  1.331
 5EW  C1   N19  aromatic  1.330  0.020  1.330
 5EW  N23  C22  aromatic  1.334  0.020  1.334
 5EW  C30  C25  double    1.372  0.020  1.372
 5EW  C30  C29  single    1.417  0.020  1.417
 5EW  N19  C20  aromatic  1.333  0.020  1.333
 5EW  C25  C26  single    1.447  0.020  1.447
 5EW  C35  N34  single    1.440  0.020  1.440
 5EW  C22  N34  single    1.339  0.020  1.339
 5EW  C22  C21  aromatic  1.412  0.020  1.412
 5EW  C29  C28  double    1.354  0.020  1.354
 5EW  C20  C21  aromatic  1.372  0.020  1.372
 5EW  C26  O31  double    1.229  0.020  1.229
 5EW  C26  N27  single    1.385  0.020  1.385
 5EW  C28  N27  single    1.352  0.020  1.352
 5EW  N27  C32  single    1.456  0.020  1.456
 5EW  C13  H1   single    0.930  0.020  1.080
 5EW  C15  H2   single    0.930  0.020  1.080
 5EW  C20  H3   single    0.930  0.020  1.080
 5EW  C21  H4   single    0.930  0.020  1.080
 5EW  C24  H5   single    0.970  0.020  1.090
 5EW  C24  H6   single    0.970  0.020  1.090
 5EW  C24  H7   single    0.970  0.020  1.090
 5EW  C28  H8   single    0.930  0.020  1.080
 5EW  C29  H9   single    0.930  0.020  1.080
 5EW  N2   H10  single    0.860  0.020  1.020
 5EW  C4   H11  single    0.930  0.020  1.080
 5EW  C7   H12  single    0.930  0.020  1.080
 5EW  C8   H13  single    0.930  0.020  1.080
 5EW  C9   H14  single    0.930  0.020  1.080
 5EW  C32  H15  single    0.970  0.020  1.090
 5EW  C32  H16  single    0.970  0.020  1.090
 5EW  C32  H17  single    0.970  0.020  1.090
 5EW  C33  H18  single    0.970  0.020  1.090
 5EW  C33  H19  single    0.970  0.020  1.090
 5EW  C33  H20  single    0.970  0.020  1.090
 5EW  N34  H21  single    0.860  0.020  1.020
 5EW  C35  H22  single    0.970  0.020  1.090
 5EW  C35  H23  single    0.970  0.020  1.090
 5EW  C35  H24  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
 5EW  N23  C1   N19  126.59  3.000
 5EW  N19  C1   N2   119.22  3.000
 5EW  N23  C1   N2   114.19  3.000
 5EW  C8   C3   C4   120.16  3.000
 5EW  C4   C3   N2   117.32  3.000
 5EW  C8   C3   N2   122.44  3.000
 5EW  N11  C12  C17  121.40  3.000
 5EW  C17  C12  C13  117.41  3.000
 5EW  N11  C12  C13  121.18  3.000
 5EW  H1   C13  C14  121.06  3.000
 5EW  H1   C13  C12  118.96  3.000
 5EW  C14  C13  C12  119.97  3.000
 5EW  C25  C14  C15  121.45  3.000
 5EW  C25  C14  C13  121.69  3.000
 5EW  C15  C14  C13  116.84  3.000
 5EW  H2   C15  N16  115.95  3.000
 5EW  H2   C15  C14  120.30  3.000
 5EW  N16  C15  C14  123.75  3.000
 5EW  CL   C17  N16  117.33  3.000
 5EW  N16  C17  C12  123.75  3.000
 5EW  CL   C17  C12  118.91  3.000
 5EW  H3   C20  N19  115.94  3.000
 5EW  H3   C20  C21  119.73  3.000
 5EW  N19  C20  C21  124.34  3.000
 5EW  H4   C21  C22  122.80  3.000
 5EW  H4   C21  C20  121.43  3.000
 5EW  C22  C21  C20  115.77  3.000
 5EW  N34  C22  N23  117.03  3.000
 5EW  N34  C22  C21  122.29  3.000
 5EW  N23  C22  C21  120.68  3.000
 5EW  C30  C25  C26  121.58  3.000
 5EW  C26  C25  C14  115.41  3.000
 5EW  C30  C25  C14  123.01  3.000
 5EW  O31  C26  N27  119.87  3.000
 5EW  N27  C26  C25  115.89  3.000
 5EW  O31  C26  C25  124.24  3.000
 5EW  H8   C28  N27  116.12  3.000
 5EW  H8   C28  C29  121.93  3.000
 5EW  N27  C28  C29  121.95  3.000
 5EW  H9   C29  C30  120.87  3.000
 5EW  H9   C29  C28  119.49  3.000
 5EW  C30  C29  C28  119.64  3.000
 5EW  C33  C30  C29  117.99  3.000
 5EW  C29  C30  C25  118.62  3.000
 5EW  C33  C30  C25  123.39  3.000
 5EW  H10  N2   C3   116.15  3.000
 5EW  H10  N2   C1   113.79  3.000
 5EW  C3   N2   C1   129.41  3.000
 5EW  H11  C4   C5   121.49  3.000
 5EW  H11  C4   C3   120.68  3.000
 5EW  C5   C4   C3   117.83  3.000
 5EW  N11  C5   C6   107.38  3.000
 5EW  N11  C5   C4   129.60  3.000
 5EW  C6   C5   C4   123.01  3.000
 5EW  C9   C6   C7   135.08  3.000
 5EW  C7   C6   C5   118.04  3.000
 5EW  C9   C6   C5   106.89  3.000
 5EW  H12  C7   C8   119.49  3.000
 5EW  H12  C7   C6   120.59  3.000
 5EW  C8   C7   C6   119.92  3.000
 5EW  H13  C8   C7   119.48  3.000
 5EW  H13  C8   C3   119.49  3.000
 5EW  C7   C8   C3   121.03  3.000
 5EW  H14  C9   C10  125.41  3.000
 5EW  H14  C9   C6   126.97  3.000
 5EW  C10  C9   C6   107.62  3.000
 5EW  N11  C10  C9   108.69  3.000
 5EW  N11  C10  C24  120.88  3.000
 5EW  C9   C10  C24  130.43  3.000
 5EW  C10  N11  C5   109.43  3.000
 5EW  C5   N11  C12  125.22  3.000
 5EW  C10  N11  C12  125.31  3.000
 5EW  C17  N16  C15  118.28  3.000
 5EW  C20  N19  C1   115.05  3.000
 5EW  C22  N23  C1   117.58  3.000
 5EW  C32  N27  C28  120.22  3.000
 5EW  C32  N27  C26  117.47  3.000
 5EW  C28  N27  C26  122.31  3.000
 5EW  H17  C32  H16  108.91  3.000
 5EW  H17  C32  H15  108.79  3.000
 5EW  H16  C32  H15  108.99  3.000
 5EW  H17  C32  N27  110.64  3.000
 5EW  H16  C32  N27  108.81  3.000
 5EW  H15  C32  N27  110.65  3.000
 5EW  H20  C33  H19  108.28  3.000
 5EW  H20  C33  H18  107.75  3.000
 5EW  H19  C33  H18  106.87  3.000
 5EW  H20  C33  C30  113.01  3.000
 5EW  H19  C33  C30  110.34  3.000
 5EW  H18  C33  C30  110.36  3.000
 5EW  H21  N34  C35  118.79  3.000
 5EW  H21  N34  C22  116.81  3.000
 5EW  C35  N34  C22  124.35  3.000
 5EW  H24  C35  H23  108.00  3.000
 5EW  H24  C35  H22  108.18  3.000
 5EW  H23  C35  H22  108.11  3.000
 5EW  H24  C35  N34  111.86  3.000
 5EW  H23  C35  N34  108.41  3.000
 5EW  H22  C35  N34  112.13  3.000
 5EW  H7   C24  H6   107.80  3.000
 5EW  H7   C24  H5   107.95  3.000
 5EW  H6   C24  H5   107.26  3.000
 5EW  H7   C24  C10  109.94  3.000
 5EW  H6   C24  C10  111.76  3.000
 5EW  H5   C24  C10  111.95  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
 5EW  CONST_01  C21  C22  N23  C1      0.00   0.0  0
 5EW  CONST_02  C21  C20  N19  C1      0.00   0.0  0
 5EW  CONST_03  C6   C7   C8   C3      0.00   0.0  0
 5EW  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 5EW  CONST_05  N11  C5   C4   C3    180.00   0.0  0
 5EW  CONST_06  C9   C10  N11  C12   180.00   0.0  0
 5EW  CONST_07  C6   C5   N11  C12   180.00   0.0  0
 5EW  CONST_08  C4   C5   N11  C12     0.00   0.0  0
 5EW  CONST_09  C15  N16  C17  C12     0.00   0.0  0
 5EW  CONST_10  C15  C14  C13  C12     0.00   0.0  0
 5EW  CONST_13  N16  C17  C12  C13     0.00   0.0  0
 5EW  CONST_14  N16  C15  C14  C13     0.00   0.0  0
 5EW  CONST_15  N11  C12  C13  C14   180.00   0.0  0
 5EW  CONST_16  C17  C12  C13  C14     0.00   0.0  0
 5EW  CONST_17  C17  N16  C15  C14     0.00   0.0  0
 5EW  CONST_20  N23  C1   N19  C20     0.00   0.0  0
 5EW  CONST_21  N23  C22  C21  C20     0.00   0.0  0
 5EW  CONST_22  N19  C1   N23  C22     0.00   0.0  0
 5EW  CONST_23  N19  C20  C21  C22     0.00   0.0  0
 5EW  CONST_24  C9   C6   C5   C4    180.00   0.0  0
 5EW  CONST_25  C7   C6   C5   C4      0.00   0.0  0
 5EW  CONST_26  C10  N11  C5   C4    180.00   0.0  0
 5EW  CONST_27  C7   C8   C3   C4      0.00   0.0  0
 5EW  CONST_28  C10  C9   C6   C5      0.00   0.0  0
 5EW  CONST_29  C8   C7   C6   C5      0.00   0.0  0
 5EW  CONST_30  C9   C10  N11  C5      0.00   0.0  0
 5EW  CONST_31  C8   C3   C4   C5      0.00   0.0  0
 5EW  CONST_32  N11  C10  C9   C6      0.00   0.0  0
 5EW  CONST_33  C10  N11  C5   C6      0.00   0.0  0
 5EW  CONST_34  C10  C9   C6   C7    180.00   0.0  0
 5EW  CONST_35  N11  C5   C6   C7    180.00   0.0  0
 5EW  CONST_36  C9   C6   C7   C8    180.00   0.0  0
 5EW  CONST_37  N11  C5   C6   C9      0.00   0.0  0
 5EW  CONST_38  N16  C17  C12  N11   180.00   0.0  0
 5EW  CONST_39  C25  C14  C13  C12   180.00   0.0  0
 5EW  CONST_40  N16  C15  C14  C25   180.00   0.0  0
 5EW  CONST_41  C28  N27  C26  C25     0.00   0.0  0
 5EW  CONST_42  N34  C22  N23  C1    180.00   0.0  0
 5EW  CONST_43  C24  C10  N11  C12     0.00   0.0  0
 5EW  CONST_44  CL   C17  C12  C13   180.00   0.0  0
 5EW  CONST_45  CL   C17  N16  C15   180.00   0.0  0
 5EW  CONST_46  N2   C1   N19  C20   180.00   0.0  0
 5EW  CONST_47  N34  C22  C21  C20   180.00   0.0  0
 5EW  CONST_48  N2   C1   N23  C22   180.00   0.0  0
 5EW  CONST_49  C6   C9   C10  C24   180.00   0.0  0
 5EW  CONST_50  C5   N11  C10  C24   180.00   0.0  0
 5EW  CONST_51  C7   C8   C3   N2    180.00   0.0  0
 5EW  CONST_52  C5   C4   C3   N2    180.00   0.0  0
 5EW  CONST_53  CL   C17  C12  N11     0.00   0.0  0
 5EW  CONST_54  C32  N27  C26  C25   180.00   0.0  0
 5EW  CONST_55  O31  C26  N27  C28   180.00   0.0  0
 5EW  CONST_56  H3   C20  N19  C1    180.00   0.0  0
 5EW  CONST_57  H12  C7   C8   C3    180.00   0.0  0
 5EW  CONST_58  H2   C15  C14  C13   180.00   0.0  0
 5EW  CONST_59  H1   C13  C14  C15   180.00   0.0  0
 5EW  CONST_60  H13  C8   C3   C4    180.00   0.0  0
 5EW  CONST_61  H14  C9   C6   C5    180.00   0.0  0
 5EW  CONST_62  H11  C4   C5   C6    180.00   0.0  0
 5EW  CONST_63  H4   C21  C20  N19   180.00   0.0  0
 5EW  CONST_64  C35  N34  C22  C21     0.00   0.0  0
 5EW  CONST_65  C35  N34  C22  N23   180.00   0.0  0
 5EW  CONST_66  C32  N27  C26  O31     0.00   0.0  0
 5EW  CONST_67  H21  N34  C22  C21   180.00   0.0  0
 5EW  Var_01    C30  C25  C14  C13   122.63  30.0  2
 5EW  Var_02    C8   C3   N2   C1    -36.99  30.0  1
 5EW  Var_03    N23  C1   N2   C3   -179.07  30.0  2
 5EW  Var_04    H18  C33  C30  C25    98.18  30.0  3
 5EW  Var_05    H15  C32  N27  C26    61.13  30.0  3
 5EW  Var_06    H5   C24  C10  C9    122.08  30.0  2
 5EW  Var_07    H22  C35  N34  C22    62.12  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
 5EW  plan-1  C1   0.020
 5EW  plan-1  C20  0.020
 5EW  plan-1  C21  0.020
 5EW  plan-1  C22  0.020
 5EW  plan-1  N2   0.020
 5EW  plan-1  N19  0.020
 5EW  plan-1  N23  0.020
 5EW  plan-1  N34  0.020
 5EW  plan-1  H3   0.020
 5EW  plan-1  H4   0.020
 5EW  plan-2  C12  0.020
 5EW  plan-2  C13  0.020
 5EW  plan-2  C14  0.020
 5EW  plan-2  C15  0.020
 5EW  plan-2  C17  0.020
 5EW  plan-2  C25  0.020
 5EW  plan-2  N11  0.020
 5EW  plan-2  N16  0.020
 5EW  plan-2  CL   0.020
 5EW  plan-2  H1   0.020
 5EW  plan-2  H2   0.020
 5EW  plan-3  C14  0.020
 5EW  plan-3  C25  0.020
 5EW  plan-3  C26  0.020
 5EW  plan-3  C28  0.020
 5EW  plan-3  C29  0.020
 5EW  plan-3  C30  0.020
 5EW  plan-3  N27  0.020
 5EW  plan-3  O31  0.020
 5EW  plan-3  C32  0.020
 5EW  plan-3  C33  0.020
 5EW  plan-3  H8   0.020
 5EW  plan-3  H9   0.020
 5EW  plan-4  C3   0.020
 5EW  plan-4  C12  0.020
 5EW  plan-4  N2   0.020
 5EW  plan-4  C4   0.020
 5EW  plan-4  C5   0.020
 5EW  plan-4  C6   0.020
 5EW  plan-4  C7   0.020
 5EW  plan-4  C8   0.020
 5EW  plan-4  C9   0.020
 5EW  plan-4  C10  0.020
 5EW  plan-4  N11  0.020
 5EW  plan-4  H11  0.020
 5EW  plan-4  H12  0.020
 5EW  plan-4  H13  0.020
 5EW  plan-4  H14  0.020
 5EW  plan-4  C24  0.020
 5EW  plan-5  C22  0.020
 5EW  plan-5  N34  0.020
 5EW  plan-5  C35  0.020
 5EW  plan-5  H21  0.020

