# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 16:09:29 2022
#   Inital geometry file: a 161 line input string
#   Ligand name: 2-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC(CC1)c2c(F)cc(Nc3ncc(C)c(Nc4ccc(F)c(c4)N5CCC[S]5(=O)=O)n3)cc2F
#
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
 R61  R61  2-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione  ligand  67  38  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R61
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
 R61  C20  C  CR16  0  -0.412  49.3424  -2.7669  -29.7295
 R61  C21  C  CR6   0   0.557  49.5261  -1.6718  -28.9105
 R61  C24  C  CR16  0  -0.336  47.9058  -2.5051  -27.3729
 R61  C26  C  CH2   0  -0.335  50.2198  -0.3361  -25.9975
 R61  C28  C  CH2   0  -0.622  50.3048   1.7864  -27.3001
 R61  C01  C  CH3   0  -0.514  46.4864   3.8697  -36.7029
 R61  C03  C  CH2   0  -0.278  45.6556   2.7785  -34.7441
 R61  C04  C  CH2   0  -0.415  45.1500   1.4676  -34.1639
 R61  C05  C  CH1   0  -0.323  46.2461   0.3996  -34.2280
 R61  C06  C  CH2   0  -0.416  46.7629   0.2800  -35.6641
 R61  C07  C  CH2   0  -0.279  47.1999   1.6454  -36.1757
 R61  C08  C  CR6   0  -0.250  45.8100  -0.9020  -33.6042
 R61  C09  C  CR6   0   0.562  46.3538  -1.3813  -32.4200
 R61  C11  C  CR16  0  -0.515  45.9479  -2.5186  -31.7509
 R61  C12  C  CR6   0   0.387  44.9050  -3.2747  -32.2849
 R61  C14  C  CR6   0   0.598  44.6374  -5.0110  -30.5005
 R61  C16  C  CR6   0   0.542  45.8132  -5.1202  -28.5628
 R61  C18  C  CR6   0   0.335  47.7103  -3.6218  -28.1769
 R61  C19  C  CR16  0  -0.271  48.4448  -3.7499  -29.3536
 R61  C23  C  CR6   0   0.142  48.8295  -1.5245  -27.7190
 R61  C27  C  CH2   0  -0.457  51.1591   0.7232  -26.6048
 R61  C32  C  CR6   0  -0.081  45.0445  -6.2237  -28.1381
 R61  C33  C  CH3   0  -0.751  45.2725  -6.9208  -26.8355
 R61  C34  C  CR16  0  -0.067  44.0848  -6.6266  -29.0420
 R61  C36  C  CR16  0  -0.526  44.3348  -2.8575  -33.4937
 R61  C37  C  CR6   0   0.542  44.7924  -1.7110  -34.1015
 R61  F22  F  F     0  -0.304  50.4098  -0.7334  -29.2711
 R61  F38  F  F     0  -0.309  44.1945  -1.3562  -35.2508
 R61  N02  N  NT    0  -0.406  46.1158   2.6066  -36.1083
 R61  N15  N  N     0  -0.519  45.5985  -4.5287  -29.7315
 R61  N17  N  NH1   0  -0.781  46.8064  -4.6228  -27.7812
 R61  N25  N  NR5   0  -0.684  49.0299  -0.4299  -26.8464
 R61  N35  N  N     0  -0.483  43.8574  -6.0497  -30.2193
 R61  S29  S  S     0   1.361  48.6215   1.1202  -27.3286
 R61  H1   H  HCR6  0   0.288  49.9085  -2.8584  -30.6470
 R61  H2   H  HCR6  0   0.284  47.3381  -2.3856  -26.4586
 R61  H3   H  HCH2  0   0.289  50.6941  -1.3127  -25.9400
 R61  H4   H  HCH2  0   0.275  49.9171  -0.0538  -24.9880
 R61  H6   H  HCH2  0   0.312  50.2639   2.7318  -26.7629
 R61  H7   H  HCH2  0   0.315  50.6094   1.9744  -28.3274
 R61  H8   H  HCH3  0   0.230  46.7715   3.7250  -37.7463
 R61  H9   H  HCH3  0   0.230  45.6381   4.5557  -36.6812
 R61  H10  H  HCH3  0   0.188  47.3280   4.3642  -36.1919
 R61  H11  H  HCH2  0   0.234  44.8496   3.5167  -34.7343
 R61  H12  H  HCH2  0   0.184  46.4579   3.1760  -34.0953
 R61  H13  H  HCH2  0   0.236  44.8406   1.6267  -33.1285
 R61  H14  H  HCH2  0   0.225  44.2673   1.1459  -34.7206
 R61  H15  H  HCH1  0   0.245  47.0824   0.7776  -33.6333
 R61  H16  H  HCH2  0   0.235  47.6095  -0.4089  -35.7047
 R61  H17  H  HCH2  0   0.226  45.9904  -0.1130  -36.3260
 R61  H18  H  HCH2  0   0.183  48.0779   1.9877  -35.5968
 R61  H19  H  HCH2  0   0.234  47.5262   1.5586  -37.2152
 R61  H20  H  HCR6  0   0.325  46.4338  -2.7989  -30.8313
 R61  H21  H  HCR6  0   0.285  48.3201  -4.6194  -29.9836
 R61  H22  H  HCH2  0   0.278  51.7759   1.1697  -25.8274
 R61  H23  H  HCH2  0   0.269  51.8237   0.2567  -27.3280
 R61  H24  H  HCH3  0   0.248  45.1153  -6.2587  -25.9803
 R61  H25  H  HCH3  0   0.261  44.5863  -7.7593  -26.7261
 R61  H26  H  HCH3  0   0.249  46.2891  -7.3132  -26.7588
 R61  H27  H  HCR6  0   0.262  43.4572  -7.4798  -28.8013
 R61  H28  H  HCR6  0   0.286  43.5285  -3.4177  -33.9514
 R61  H30  H  HNH1  0   0.410  43.6257  -4.8540  -32.2124
 R61  H31  H  HNH1  0   0.420  46.8393  -4.9156  -26.8172
 R61  O30  O  OS    0  -0.658  47.8805   1.7505  -26.2472
 R61  N13  N  NH1   0  -0.777  44.3818  -4.4163  -31.7077
 R61  O31  O  OS    0  -0.648  48.0218   1.0706  -28.6514
 R61  F10  F  F     0  -0.312  47.3602  -0.6925  -31.8539

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
 R61  C20  C21  aromatic  1.380  0.020  1.380
 R61  C20  C19  aromatic  1.383  0.020  1.383
 R61  C21  C23  aromatic  1.388  0.020  1.388
 R61  C21  F22  single    1.338  0.020  1.338
 R61  C24  C18  aromatic  1.390  0.020  1.390
 R61  C24  C23  aromatic  1.391  0.020  1.391
 R61  C26  C27  single    1.540  0.020  1.540
 R61  C28  C27  single    1.531  0.020  1.531
 R61  C28  S29  single    1.811  0.020  1.811
 R61  C01  N02  single    1.444  0.020  1.444
 R61  C03  C04  single    1.520  0.020  1.520
 R61  C03  N02  single    1.450  0.020  1.450
 R61  C04  C05  single    1.532  0.020  1.532
 R61  C05  C06  single    1.531  0.020  1.531
 R61  C05  C08  single    1.508  0.020  1.508
 R61  C06  C07  single    1.522  0.020  1.522
 R61  C07  N02  single    1.450  0.020  1.450
 R61  C08  C09  aromatic  1.388  0.020  1.388
 R61  C08  C37  aromatic  1.392  0.020  1.392
 R61  C09  C11  aromatic  1.381  0.020  1.381
 R61  C09  F10  single    1.345  0.020  1.345
 R61  C11  C12  aromatic  1.394  0.020  1.394
 R61  C12  C36  aromatic  1.400  0.020  1.400
 R61  C12  N13  single    1.382  0.020  1.382
 R61  C14  N13  single    1.370  0.020  1.370
 R61  C14  N15  aromatic  1.322  0.020  1.322
 R61  C14  N35  aromatic  1.329  0.020  1.329
 R61  C16  C32  aromatic  1.410  0.020  1.410
 R61  C16  N15  aromatic  1.327  0.020  1.327
 R61  C16  N17  single    1.358  0.020  1.358
 R61  C18  C19  aromatic  1.393  0.020  1.393
 R61  C18  N17  single    1.406  0.020  1.406
 R61  C23  N25  single    1.414  0.020  1.414
 R61  C32  C33  single    1.495  0.020  1.495
 R61  C32  C34  aromatic  1.379  0.020  1.379
 R61  C34  N35  aromatic  1.331  0.020  1.331
 R61  C36  C37  aromatic  1.376  0.020  1.376
 R61  C37  F38  single    1.343  0.020  1.343
 R61  N25  S29  single    1.674  0.020  1.674
 R61  O30  S29  double    1.455  0.020  1.455
 R61  O31  S29  double    1.453  0.020  1.453
 R61  C20  H1   single    0.930  0.020  1.080
 R61  C24  H2   single    0.930  0.020  1.080
 R61  C26  H3   single    0.970  0.020  1.090
 R61  C26  H4   single    0.970  0.020  1.090
 R61  C28  H6   single    0.970  0.020  1.090
 R61  C28  H7   single    0.970  0.020  1.090
 R61  C01  H8   single    0.970  0.020  1.090
 R61  C01  H9   single    0.970  0.020  1.090
 R61  C01  H10  single    0.970  0.020  1.090
 R61  C03  H11  single    0.970  0.020  1.090
 R61  C03  H12  single    0.970  0.020  1.090
 R61  C04  H13  single    0.970  0.020  1.090
 R61  C04  H14  single    0.970  0.020  1.090
 R61  C05  H15  single    0.970  0.020  1.090
 R61  C06  H16  single    0.970  0.020  1.090
 R61  C06  H17  single    0.970  0.020  1.090
 R61  C07  H18  single    0.970  0.020  1.090
 R61  C07  H19  single    0.970  0.020  1.090
 R61  C11  H20  single    0.930  0.020  1.080
 R61  C19  H21  single    0.930  0.020  1.080
 R61  C27  H22  single    0.970  0.020  1.090
 R61  C27  H23  single    0.970  0.020  1.090
 R61  C33  H24  single    0.970  0.020  1.090
 R61  C33  H25  single    0.970  0.020  1.090
 R61  C33  H26  single    0.970  0.020  1.090
 R61  C34  H27  single    0.930  0.020  1.080
 R61  C36  H28  single    0.930  0.020  1.080
 R61  N13  H30  single    0.860  0.020  1.020
 R61  N17  H31  single    0.860  0.020  1.020
 R61  C26  N25  single    1.465  0.020  1.465

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
 R61  H1   C20  C19  120.66  3.000
 R61  H1   C20  C21  120.05  3.000
 R61  C19  C20  C21  119.29  3.000
 R61  F22  C21  C23  119.22  3.000
 R61  F22  C21  C20  118.98  3.000
 R61  C23  C21  C20  121.80  3.000
 R61  H2   C24  C23  118.72  3.000
 R61  H2   C24  C18  120.23  3.000
 R61  C23  C24  C18  121.05  3.000
 R61  H4   C26  H3   107.73  3.000
 R61  H4   C26  N25  109.11  3.000
 R61  H3   C26  N25  109.12  3.000
 R61  N25  C26  C27  108.11  3.000
 R61  H4   C26  C27  110.86  3.000
 R61  H3   C26  C27  111.87  3.000
 R61  H7   C28  H6   109.06  3.000
 R61  H7   C28  S29  108.00  3.000
 R61  H6   C28  S29  107.01  3.000
 R61  H7   C28  C27  113.12  3.000
 R61  H6   C28  C27  113.59  3.000
 R61  S29  C28  C27  105.69  3.000
 R61  H10  C01  H9   107.61  3.000
 R61  H10  C01  H8   107.67  3.000
 R61  H9   C01  H8   107.78  3.000
 R61  H10  C01  N02  113.42  3.000
 R61  H9   C01  N02  110.01  3.000
 R61  H8   C01  N02  110.16  3.000
 R61  H12  C03  H11  106.68  3.000
 R61  H12  C03  N02  111.37  3.000
 R61  H11  C03  N02  108.81  3.000
 R61  H12  C03  C04  109.11  3.000
 R61  H11  C03  C04  109.49  3.000
 R61  N02  C03  C04  111.25  3.000
 R61  H14  C04  H13  107.29  3.000
 R61  H14  C04  C05  110.59  3.000
 R61  H13  C04  C05  110.11  3.000
 R61  H14  C04  C03  109.17  3.000
 R61  H13  C04  C03  109.30  3.000
 R61  C05  C04  C03  110.32  3.000
 R61  H15  C05  C08  107.14  3.000
 R61  H15  C05  C06  106.20  3.000
 R61  C08  C05  C06  114.73  3.000
 R61  H15  C05  C04  106.47  3.000
 R61  C08  C05  C04  112.18  3.000
 R61  C06  C05  C04  109.59  3.000
 R61  H17  C06  H16  107.41  3.000
 R61  H17  C06  C07  108.83  3.000
 R61  H16  C06  C07  109.31  3.000
 R61  H17  C06  C05  111.00  3.000
 R61  H16  C06  C05  110.23  3.000
 R61  C07  C06  C05  110.01  3.000
 R61  H19  C07  H18  106.58  3.000
 R61  H19  C07  N02  108.66  3.000
 R61  H18  C07  N02  111.34  3.000
 R61  H19  C07  C06  109.52  3.000
 R61  H18  C07  C06  109.25  3.000
 R61  N02  C07  C06  111.36  3.000
 R61  C37  C08  C09  112.98  3.000
 R61  C37  C08  C05  124.43  3.000
 R61  C09  C08  C05  122.51  3.000
 R61  F10  C09  C11  115.98  3.000
 R61  F10  C09  C08  118.39  3.000
 R61  C11  C09  C08  125.63  3.000
 R61  H20  C11  C12  121.55  3.000
 R61  H20  C11  C09  119.70  3.000
 R61  C12  C11  C09  118.75  3.000
 R61  N13  C12  C36  116.91  3.000
 R61  N13  C12  C11  124.82  3.000
 R61  C36  C12  C11  118.27  3.000
 R61  N35  C14  N15  126.06  3.000
 R61  N35  C14  N13  114.60  3.000
 R61  N15  C14  N13  119.33  3.000
 R61  N17  C16  N15  117.50  3.000
 R61  N17  C16  C32  120.79  3.000
 R61  N15  C16  C32  121.71  3.000
 R61  N17  C18  C19  120.76  3.000
 R61  N17  C18  C24  119.98  3.000
 R61  C19  C18  C24  119.24  3.000
 R61  H21  C19  C18  120.36  3.000
 R61  H21  C19  C20  119.22  3.000
 R61  C18  C19  C20  120.42  3.000
 R61  N25  C23  C24  119.09  3.000
 R61  N25  C23  C21  122.73  3.000
 R61  C24  C23  C21  118.17  3.000
 R61  H23  C27  H22  107.74  3.000
 R61  H23  C27  C28  109.69  3.000
 R61  H22  C27  C28  110.84  3.000
 R61  H23  C27  C26  109.87  3.000
 R61  H22  C27  C26  110.25  3.000
 R61  C28  C27  C26  108.45  3.000
 R61  C34  C32  C33  122.77  3.000
 R61  C34  C32  C16  114.25  3.000
 R61  C33  C32  C16  122.97  3.000
 R61  H26  C33  H25  107.62  3.000
 R61  H26  C33  H24  107.25  3.000
 R61  H25  C33  H24  107.29  3.000
 R61  H26  C33  C32  111.76  3.000
 R61  H25  C33  C32  110.52  3.000
 R61  H24  C33  C32  112.17  3.000
 R61  H27  C34  N35  115.97  3.000
 R61  H27  C34  C32  119.12  3.000
 R61  N35  C34  C32  124.91  3.000
 R61  H28  C36  C37  119.46  3.000
 R61  H28  C36  C12  120.92  3.000
 R61  C37  C36  C12  119.62  3.000
 R61  F38  C37  C36  116.74  3.000
 R61  F38  C37  C08  118.53  3.000
 R61  C36  C37  C08  124.72  3.000
 R61  C07  N02  C03  111.07  3.000
 R61  C07  N02  C01  111.63  3.000
 R61  C03  N02  C01  111.42  3.000
 R61  C16  N15  C14  117.85  3.000
 R61  H31  N17  C18  117.07  3.000
 R61  H31  N17  C16  117.89  3.000
 R61  C18  N17  C16  124.69  3.000
 R61  S29  N25  C23  120.29  3.000
 R61  S29  N25  C26  107.81  3.000
 R61  C23  N25  C26  121.49  3.000
 R61  C34  N35  C14  115.20  3.000
 R61  O31  S29  O30  118.77  3.000
 R61  O31  S29  N25  109.35  3.000
 R61  O30  S29  N25  108.14  3.000
 R61  O31  S29  C28  114.24  3.000
 R61  O30  S29  C28  107.61  3.000
 R61  N25  S29  C28   96.28  3.000
 R61  H30  N13  C14  113.10  3.000
 R61  H30  N13  C12  115.66  3.000
 R61  C14  N13  C12  131.00  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
 R61  CONST_01  C24  C23  C21  C20     0.00   0.0  0
 R61  CONST_02  C24  C18  C19  C20     0.00   0.0  0
 R61  CONST_03  C18  C19  C20  C21     0.00   0.0  0
 R61  CONST_04  C18  C24  C23  C21     0.00   0.0  0
 R61  CONST_05  C12  C11  C09  C08     0.00   0.0  0
 R61  CONST_06  C12  C36  C37  C08     0.00   0.0  0
 R61  CONST_07  C36  C37  C08  C09     0.00   0.0  0
 R61  CONST_08  C36  C12  C11  C09     0.00   0.0  0
 R61  CONST_09  C37  C08  C09  C11     0.00   0.0  0
 R61  CONST_10  C37  C36  C12  C11     0.00   0.0  0
 R61  CONST_11  C32  C16  N15  C14     0.00   0.0  0
 R61  CONST_12  C32  C34  N35  C14     0.00   0.0  0
 R61  CONST_13  N35  C34  C32  C16     0.00   0.0  0
 R61  CONST_14  N35  C14  N15  C16     0.00   0.0  0
 R61  CONST_15  C23  C21  C20  C19     0.00   0.0  0
 R61  CONST_16  C23  C24  C18  C19     0.00   0.0  0
 R61  CONST_17  N15  C16  C32  C34     0.00   0.0  0
 R61  CONST_18  N15  C14  N35  C34     0.00   0.0  0
 R61  CONST_19  N25  C23  C21  C20   180.00   0.0  0
 R61  CONST_20  C11  C09  C08  C05   180.00   0.0  0
 R61  CONST_21  C36  C37  C08  C05   180.00   0.0  0
 R61  CONST_22  N25  C23  C24  C18   180.00   0.0  0
 R61  CONST_23  N17  C18  C19  C20   180.00   0.0  0
 R61  CONST_24  F22  C21  C23  C24   180.00   0.0  0
 R61  CONST_25  F10  C09  C08  C05     0.00   0.0  0
 R61  CONST_26  F38  C37  C08  C05     0.00   0.0  0
 R61  CONST_27  F38  C37  C08  C09   180.00   0.0  0
 R61  CONST_28  N13  C12  C11  C09   180.00   0.0  0
 R61  CONST_29  F10  C09  C11  C12   180.00   0.0  0
 R61  CONST_30  F38  C37  C36  C12   180.00   0.0  0
 R61  CONST_31  N17  C16  N15  C14   180.00   0.0  0
 R61  CONST_32  N13  C14  N15  C16   180.00   0.0  0
 R61  CONST_33  F22  C21  C20  C19   180.00   0.0  0
 R61  CONST_34  N17  C18  C24  C23   180.00   0.0  0
 R61  CONST_35  N15  C16  C32  C33   180.00   0.0  0
 R61  CONST_36  N35  C34  C32  C33   180.00   0.0  0
 R61  CONST_37  N17  C16  C32  C34   180.00   0.0  0
 R61  CONST_38  N13  C14  N35  C34   180.00   0.0  0
 R61  CONST_39  F10  C09  C08  C37   180.00   0.0  0
 R61  CONST_40  N13  C12  C36  C37   180.00   0.0  0
 R61  CONST_41  N25  C23  C21  F22     0.00   0.0  0
 R61  CONST_42  H21  C19  C20  C21   180.00   0.0  0
 R61  CONST_43  H2   C24  C23  C21   180.00   0.0  0
 R61  CONST_44  H20  C11  C09  C08   180.00   0.0  0
 R61  CONST_45  H28  C36  C37  C08   180.00   0.0  0
 R61  CONST_46  H27  C34  N35  C14   180.00   0.0  0
 R61  CONST_47  H1   C20  C19  C18   180.00   0.0  0
 R61  Var_01    S29  N25  C23  C21    65.66  30.0  2
 R61  Var_02    S29  C28  C27  C26   -10.08  30.0  1
 R61  Var_03    C28  S29  N25  C26    29.77  30.0  1
 R61  Var_04    N25  C26  C27  C28    31.30  30.0  1
 R61  Var_05    C06  C07  N02  C03    60.19  30.0  1
 R61  Var_06    C07  N02  C03  C04   -59.95  30.0  1
 R61  Var_07    N02  C03  C04  C05    57.08  30.0  1
 R61  Var_08    N02  C07  C06  C05   -57.34  30.0  1
 R61  Var_09    C27  C26  N25  C23   105.24  30.0  1
 R61  Var_10    N25  S29  C28  C27   -10.91  30.0  1
 R61  Var_11    C16  N17  C18  C24   128.73  30.0  2
 R61  Var_12    C14  N13  C12  C11     5.90  30.0  2
 R61  Var_13    N15  C14  N13  C12    -5.41  30.0  1
 R61  Var_14    C32  C16  N17  C18   173.08  30.0  3
 R61  Var_15    H8   C01  N02  C03  -176.58  30.0  3
 R61  Var_16    H24  C33  C32  C16    61.96  30.0  2

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
 R61  chir_01  C05  C04  C06  C08  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
 R61  plan-1  C20  0.020
 R61  plan-1  C21  0.020
 R61  plan-1  C24  0.020
 R61  plan-1  C18  0.020
 R61  plan-1  C19  0.020
 R61  plan-1  C23  0.020
 R61  plan-1  F22  0.020
 R61  plan-1  N17  0.020
 R61  plan-1  N25  0.020
 R61  plan-1  H1   0.020
 R61  plan-1  H2   0.020
 R61  plan-1  H21  0.020
 R61  plan-2  C26  0.020
 R61  plan-2  C23  0.020
 R61  plan-2  N25  0.020
 R61  plan-2  S29  0.020
 R61  plan-3  C05  0.020
 R61  plan-3  C08  0.020
 R61  plan-3  C09  0.020
 R61  plan-3  C11  0.020
 R61  plan-3  C12  0.020
 R61  plan-3  C36  0.020
 R61  plan-3  C37  0.020
 R61  plan-3  F38  0.020
 R61  plan-3  H20  0.020
 R61  plan-3  H28  0.020
 R61  plan-3  N13  0.020
 R61  plan-3  F10  0.020
 R61  plan-4  C14  0.020
 R61  plan-4  C16  0.020
 R61  plan-4  C32  0.020
 R61  plan-4  C33  0.020
 R61  plan-4  C34  0.020
 R61  plan-4  N15  0.020
 R61  plan-4  N17  0.020
 R61  plan-4  N35  0.020
 R61  plan-4  H27  0.020
 R61  plan-4  N13  0.020

