# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 03:17:49 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CNC(=O)[C@H]2CN(CCN2[S](=O)(=O)c3ccc(OC(F)(F)F)cc3)c4cc(OC)nc(OC)n4)cc1
#
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
 26F  26F  (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide  ligand  70  42  .  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_26F
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
 26F  C1    C  CR16  0  -0.279  -4.1764  -0.6801   0.5072
 26F  C2    C  CR16  0  -0.297  -5.0254   0.5378   2.3738
 26F  C3    C  CR16  0  -0.330  -5.4440  -0.7441  -0.0357
 26F  C4    C  CR16  0  -0.370  -6.3117   0.4818   1.8444
 26F  C5    C  CR16  0  -0.293  -0.3314  -4.7311  -0.3267
 26F  C6    C  CR16  0  -0.292   2.0552  -4.3793  -0.5223
 26F  C7    C  CR16  0  -0.231  -0.5571  -3.4393  -0.7766
 26F  C8    C  CR16  0  -0.228   1.8267  -3.0934  -0.9789
 26F  C9    C  CR16  0  -0.532   3.1847   4.2109  -0.6811
 26F  C10   C  CR6   0   0.074  -3.9450  -0.0397   1.7260
 26F  C11   C  CR6   0   0.371  -6.5274  -0.1631   0.6312
 26F  C12   C  CR6   0   0.328   0.9706  -5.1832  -0.2074
 26F  C13   C  CR6   0  -0.124   0.5226  -2.6362  -1.0992
 26F  C14   C  CR6   0   0.569   2.3503   3.5039   0.1935
 26F  C15   C  CR6   0   0.570   2.9610   5.5768  -0.7586
 26F  C16   C  CR6   0   0.585   1.3000   5.4363   0.7286
 26F  C17   C  C     0   0.539  -0.4791  -0.0541   1.0215
 26F  C18   C  CH2   0  -0.349   3.1972   1.2957  -0.4971
 26F  C19   C  CH2   0  -0.289   2.2490   0.7106  -1.5272
 26F  C20   C  CH2   0  -0.321   1.4668   1.4268   1.1241
 26F  C21   C  CH1   0  -0.167   0.4434   0.8024   0.1612
 26F  C22   C  CH3   0  -0.437  -8.8507   0.3104   0.6561
 26F  C23   C  CH3   0  -0.414   3.5158   7.6848  -1.6744
 26F  C24   C  CH3   0  -0.411   0.1468   7.4017   1.3480
 26F  C25   C  CH2   0  -0.356  -2.5656   0.0119   2.3272
 26F  C26   C  CT    0   1.076   1.2622  -7.4711  -0.5756
 26F  N27   N  N     0  -0.524   1.4004   4.1344   0.8944
 26F  N28   N  N     0  -0.532   2.0249   6.2055  -0.0627
 26F  N29   N  NT    0  -0.491   2.4753   2.1644   0.4059
 26F  N30   N  N     0  -0.611   1.1577   0.0046  -0.8387
 26F  N31   N  NH1   0  -0.625  -1.5920   0.5763   1.4185
 26F  O32   O  O     0  -0.467  -0.1491  -1.1738   1.3729
 26F  O33   O  OS    0  -0.639   0.8101  -1.0315  -3.1135
 26F  O34   O  OS    0  -0.633  -1.1680  -0.6959  -1.6069
 26F  O35   O  O2    0  -0.471  -7.7271  -0.2745   0.0292
 26F  O37   O  O2    0  -0.464   3.7299   6.2804  -1.5779
 26F  O38   O  O2    0  -0.450   0.3431   5.9972   1.4568
 26F  F39   F  F     0  -0.297   2.2364  -7.3197  -1.4737
 26F  F40   F  F     0  -0.274   1.4937  -8.5753   0.1130
 26F  F41   F  F     0  -0.297   0.1282  -7.6294  -1.2590
 26F  S42   S  S     0   1.371   0.2407  -1.0222  -1.7743
 26F  H1    H  HCR6  0   0.262  -3.3513  -1.1310  -0.0312
 26F  H2    H  HCR6  0   0.255  -4.8732   1.0511   3.3161
 26F  H3    H  HCR6  0   0.261  -5.6093  -1.2456  -0.9813
 26F  H4    H  HCR6  0   0.278  -7.1209   0.9496   2.3884
 26F  H5    H  HCR6  0   0.292  -1.1652  -5.3643  -0.0557
 26F  H6    H  HCR6  0   0.294   3.0664  -4.7422  -0.3997
 26F  H7    H  HCR6  0   0.289  -1.5708  -3.0765  -0.8639
 26F  H8    H  HCR6  0   0.290   2.6710  -2.4609  -1.2197
 26F  H9    H  HCR6  0   0.279   3.9679   3.7562  -1.2663
 26F  H18   H  HCH2  0   0.273   3.6534   0.4936   0.0871
 26F  H18A  H  HCH2  0   0.288   4.0041   1.8162  -1.0042
 26F  H19   H  HCH2  0   0.253   1.8628   1.5114  -2.1664
 26F  H19A  H  HCH2  0   0.282   2.8002   0.0136  -2.1533
 26F  H20   H  HCH2  0   0.295   0.9512   2.0757   1.8258
 26F  H20A  H  HCH2  0   0.276   1.9589   0.6303   1.6879
 26F  H21   H  HCH1  0   0.284  -0.1161   1.6123  -0.3232
 26F  H22   H  HCH3  0   0.228  -8.7434   1.3936   0.7590
 26F  H22A  H  HCH3  0   0.259  -9.7053   0.1029   0.0168
 26F  H22B  H  HCH3  0   0.228  -9.0378  -0.1191   1.6438
 26F  H23   H  HCH3  0   0.234   3.6874   8.1848  -0.7212
 26F  H23A  H  HCH3  0   0.248   4.2370   8.0420  -2.4046
 26F  H23B  H  HCH3  0   0.234   2.5077   7.9172  -2.0171
 26F  H24   H  HCH3  0   0.233  -0.1213   7.6951   0.3330
 26F  H24A  H  HCH3  0   0.247  -0.6733   7.6380   2.0209
 26F  H24B  H  HCH3  0   0.232   1.0341   7.9582   1.6500
 26F  H25   H  HCH2  0   0.265  -2.5888   0.5964   3.2501
 26F  H25A  H  HCH2  0   0.268  -2.2257  -0.9885   2.5930
 26F  HN31  H  HNH1  0   0.404  -1.7969   1.4858   1.0354
 26F  O36   O  O2    0  -0.520   1.2022  -6.4539   0.2964

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
 26F  C1   C3    aromatic  1.381  0.020  1.381
 26F  C1   C10   aromatic  1.396  0.020  1.396
 26F  C2   C4    aromatic  1.392  0.020  1.392
 26F  C2   C10   aromatic  1.386  0.020  1.386
 26F  C3   C11   aromatic  1.399  0.020  1.399
 26F  C4   C11   aromatic  1.391  0.020  1.391
 26F  C5   C7    aromatic  1.386  0.020  1.386
 26F  C5   C12   aromatic  1.383  0.020  1.383
 26F  C6   C8    aromatic  1.384  0.020  1.384
 26F  C6   C12   aromatic  1.386  0.020  1.386
 26F  C7   C13   aromatic  1.384  0.020  1.384
 26F  C8   C13   aromatic  1.387  0.020  1.387
 26F  C9   C14   aromatic  1.400  0.020  1.400
 26F  C9   C15   aromatic  1.386  0.020  1.386
 26F  C10  C25   single    1.506  0.020  1.506
 26F  C11  O35   single    1.347  0.020  1.347
 26F  C12  O36   single    1.387  0.020  1.387
 26F  C13  S42   single    1.772  0.020  1.772
 26F  C14  N27   aromatic  1.338  0.020  1.338
 26F  C14  N29   single    1.362  0.020  1.362
 26F  C15  N28   aromatic  1.325  0.020  1.325
 26F  C15  O37   single    1.326  0.020  1.326
 26F  C16  N27   aromatic  1.316  0.020  1.316
 26F  C16  N28   aromatic  1.320  0.020  1.320
 26F  C16  O38   single    1.327  0.020  1.327
 26F  C17  C21   single    1.525  0.020  1.525
 26F  C17  N31   single    1.339  0.020  1.339
 26F  C17  O32   double    1.219  0.020  1.219
 26F  C18  C19   single    1.517  0.020  1.517
 26F  C18  N29   single    1.446  0.020  1.446
 26F  C19  N30   single    1.471  0.020  1.471
 26F  C20  C21   single    1.538  0.020  1.538
 26F  C20  N29   single    1.441  0.020  1.441
 26F  C21  N30   single    1.465  0.020  1.465
 26F  C22  O35   single    1.413  0.020  1.413
 26F  C23  O37   single    1.424  0.020  1.424
 26F  C24  O38   single    1.422  0.020  1.422
 26F  C25  N31   single    1.446  0.020  1.446
 26F  C26  O36   single    1.341  0.020  1.341
 26F  C26  F39   single    1.334  0.020  1.334
 26F  C26  F40   single    1.322  0.020  1.322
 26F  C26  F41   single    1.333  0.020  1.333
 26F  N30  S42   single    1.665  0.020  1.665
 26F  O33  S42   double    1.455  0.020  1.455
 26F  O34  S42   double    1.456  0.020  1.456
 26F  C1   H1    single    0.930  0.020  1.080
 26F  C2   H2    single    0.930  0.020  1.080
 26F  C3   H3    single    0.930  0.020  1.080
 26F  C4   H4    single    0.930  0.020  1.080
 26F  C5   H5    single    0.930  0.020  1.080
 26F  C6   H6    single    0.930  0.020  1.080
 26F  C7   H7    single    0.930  0.020  1.080
 26F  C8   H8    single    0.930  0.020  1.080
 26F  C9   H9    single    0.930  0.020  1.080
 26F  C18  H18   single    0.970  0.020  1.090
 26F  C18  H18A  single    0.970  0.020  1.090
 26F  C19  H19   single    0.970  0.020  1.090
 26F  C19  H19A  single    0.970  0.020  1.090
 26F  C20  H20   single    0.970  0.020  1.090
 26F  C20  H20A  single    0.970  0.020  1.090
 26F  C21  H21   single    0.970  0.020  1.090
 26F  C22  H22   single    0.970  0.020  1.090
 26F  C22  H22A  single    0.970  0.020  1.090
 26F  C22  H22B  single    0.970  0.020  1.090
 26F  C23  H23   single    0.970  0.020  1.090
 26F  C23  H23A  single    0.970  0.020  1.090
 26F  C23  H23B  single    0.970  0.020  1.090
 26F  C24  H24   single    0.970  0.020  1.090
 26F  C24  H24A  single    0.970  0.020  1.090
 26F  C24  H24B  single    0.970  0.020  1.090
 26F  C25  H25   single    0.970  0.020  1.090
 26F  C25  H25A  single    0.970  0.020  1.090
 26F  N31  HN31  single    0.860  0.020  1.020

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
 26F  H1    C1   C10   119.90  3.000
 26F  H1    C1   C3    118.98  3.000
 26F  C10   C1   C3    121.11  3.000
 26F  H2    C2   C10   119.62  3.000
 26F  H2    C2   C4    118.65  3.000
 26F  C10   C2   C4    121.73  3.000
 26F  H3    C3   C11   119.37  3.000
 26F  H3    C3   C1    120.33  3.000
 26F  C11   C3   C1    120.30  3.000
 26F  H4    C4   C11   121.55  3.000
 26F  H4    C4   C2    118.86  3.000
 26F  C11   C4   C2    119.58  3.000
 26F  H5    C5   C12   120.84  3.000
 26F  H5    C5   C7    120.09  3.000
 26F  C12   C5   C7    119.06  3.000
 26F  H6    C6   C12   120.75  3.000
 26F  H6    C6   C8    120.25  3.000
 26F  C12   C6   C8    118.99  3.000
 26F  H7    C7   C13   121.23  3.000
 26F  H7    C7   C5    119.47  3.000
 26F  C13   C7   C5    119.30  3.000
 26F  H8    C8   C13   121.44  3.000
 26F  H8    C8   C6    119.20  3.000
 26F  C13   C8   C6    119.35  3.000
 26F  H9    C9   C15   120.15  3.000
 26F  H9    C9   C14   123.98  3.000
 26F  C15   C9   C14   115.86  3.000
 26F  C25   C10  C2    120.89  3.000
 26F  C25   C10  C1    121.07  3.000
 26F  C2    C10  C1    118.04  3.000
 26F  O35   C11  C4    124.50  3.000
 26F  O35   C11  C3    116.26  3.000
 26F  C4    C11  C3    119.24  3.000
 26F  O36   C12  C6    118.90  3.000
 26F  O36   C12  C5    119.22  3.000
 26F  C6    C12  C5    121.82  3.000
 26F  S42   C13  C8    118.86  3.000
 26F  S42   C13  C7    119.56  3.000
 26F  C8    C13  C7    121.47  3.000
 26F  N29   C14  N27   116.54  3.000
 26F  N29   C14  C9    122.63  3.000
 26F  N27   C14  C9    120.81  3.000
 26F  O37   C15  N28   118.84  3.000
 26F  O37   C15  C9    117.64  3.000
 26F  N28   C15  C9    123.51  3.000
 26F  O38   C16  N28   118.59  3.000
 26F  O38   C16  N27   113.83  3.000
 26F  N28   C16  N27   127.58  3.000
 26F  O32   C17  N31   124.88  3.000
 26F  O32   C17  C21   120.98  3.000
 26F  N31   C17  C21   113.93  3.000
 26F  H18A  C18  H18   106.94  3.000
 26F  H18A  C18  N29   112.00  3.000
 26F  H18   C18  N29   108.40  3.000
 26F  H18A  C18  C19   109.40  3.000
 26F  H18   C18  C19   109.94  3.000
 26F  N29   C18  C19   110.10  3.000
 26F  H19A  C19  H19   108.15  3.000
 26F  H19A  C19  N30   109.76  3.000
 26F  H19   C19  N30   111.26  3.000
 26F  H19A  C19  C18   108.74  3.000
 26F  H19   C19  C18   109.55  3.000
 26F  N30   C19  C18   109.33  3.000
 26F  H20A  C20  H20   108.42  3.000
 26F  H20A  C20  N29   108.36  3.000
 26F  H20   C20  N29   110.39  3.000
 26F  H20A  C20  C21   109.08  3.000
 26F  H20   C20  C21   109.35  3.000
 26F  N29   C20  C21   111.19  3.000
 26F  H21   C21  N30   110.44  3.000
 26F  H21   C21  C20   108.43  3.000
 26F  N30   C21  C20   108.91  3.000
 26F  H21   C21  C17   110.80  3.000
 26F  N30   C21  C17   111.98  3.000
 26F  C20   C21  C17   106.11  3.000
 26F  H22B  C22  H22A  108.77  3.000
 26F  H22B  C22  H22   108.73  3.000
 26F  H22A  C22  H22   108.76  3.000
 26F  H22B  C22  O35   111.97  3.000
 26F  H22A  C22  O35   106.56  3.000
 26F  H22   C22  O35   111.95  3.000
 26F  H23B  C23  H23A  109.42  3.000
 26F  H23B  C23  H23   108.83  3.000
 26F  H23A  C23  H23   109.41  3.000
 26F  H23B  C23  O37   111.76  3.000
 26F  H23A  C23  O37   105.66  3.000
 26F  H23   C23  O37   111.68  3.000
 26F  H24B  C24  H24A  109.37  3.000
 26F  H24B  C24  H24   108.71  3.000
 26F  H24A  C24  H24   109.42  3.000
 26F  H24B  C24  O38   111.75  3.000
 26F  H24A  C24  O38   105.75  3.000
 26F  H24   C24  O38   111.77  3.000
 26F  H25A  C25  H25   106.96  3.000
 26F  H25A  C25  N31   107.55  3.000
 26F  H25   C25  N31   109.65  3.000
 26F  H25A  C25  C10   110.60  3.000
 26F  H25   C25  C10   109.64  3.000
 26F  N31   C25  C10   112.29  3.000
 26F  F41   C26  F40   108.47  3.000
 26F  F41   C26  F39   106.83  3.000
 26F  F40   C26  F39   108.52  3.000
 26F  F41   C26  O36   112.66  3.000
 26F  F40   C26  O36   107.62  3.000
 26F  F39   C26  O36   112.61  3.000
 26F  C16   N27  C14   117.01  3.000
 26F  C16   N28  C15   115.22  3.000
 26F  C20   N29  C18   110.67  3.000
 26F  C20   N29  C14   121.12  3.000
 26F  C18   N29  C14   122.63  3.000
 26F  S42   N30  C21   116.81  3.000
 26F  S42   N30  C19   116.21  3.000
 26F  C21   N30  C19   114.83  3.000
 26F  HN31  N31  C25   117.00  3.000
 26F  HN31  N31  C17   118.75  3.000
 26F  C25   N31  C17   124.19  3.000
 26F  C22   O35  C11   118.40  3.000
 26F  C23   O37  C15   118.57  3.000
 26F  C24   O38  C16   118.36  3.000
 26F  O34   S42  O33   119.07  3.000
 26F  O34   S42  N30   109.28  3.000
 26F  O33   S42  N30   107.80  3.000
 26F  O34   S42  C13   108.32  3.000
 26F  O33   S42  C13   106.41  3.000
 26F  N30   S42  C13   105.08  3.000
 26F  C26   O36  C12   117.80  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
 26F  CONST_01  C4    C11  C3   C1      0.00   0.0  0
 26F  CONST_02  C4    C2   C10  C1      0.00   0.0  0
 26F  CONST_03  C3    C11  C4   C2      0.00   0.0  0
 26F  CONST_04  C3    C1   C10  C2      0.00   0.0  0
 26F  CONST_05  C8    C13  C7   C5      0.00   0.0  0
 26F  CONST_06  C8    C6   C12  C5      0.00   0.0  0
 26F  CONST_07  C7    C13  C8   C6      0.00   0.0  0
 26F  CONST_08  C7    C5   C12  C6      0.00   0.0  0
 26F  CONST_09  C16   N27  C14  C9      0.00   0.0  0
 26F  CONST_10  C16   N28  C15  C9      0.00   0.0  0
 26F  CONST_11  C11   C3   C1   C10     0.00   0.0  0
 26F  CONST_12  C11   C4   C2   C10     0.00   0.0  0
 26F  CONST_13  C13   C7   C5   C12     0.00   0.0  0
 26F  CONST_14  C13   C8   C6   C12     0.00   0.0  0
 26F  CONST_15  N28   C15  C9   C14     0.00   0.0  0
 26F  CONST_16  N28   C16  N27  C14     0.00   0.0  0
 26F  CONST_17  N27   C14  C9   C15     0.00   0.0  0
 26F  CONST_18  N27   C16  N28  C15     0.00   0.0  0
 26F  CONST_19  N29   C14  C9   C15   180.00   0.0  0
 26F  CONST_20  N29   C14  N27  C16   180.00   0.0  0
 26F  CONST_21  O35   C11  C3   C1    180.00   0.0  0
 26F  CONST_22  O35   C11  C4   C2    180.00   0.0  0
 26F  CONST_23  C25   C10  C1   C3    180.00   0.0  0
 26F  CONST_24  C25   C10  C2   C4    180.00   0.0  0
 26F  CONST_25  S42   C13  C7   C5    180.00   0.0  0
 26F  CONST_26  S42   C13  C8   C6    180.00   0.0  0
 26F  CONST_27  O36   C12  C5   C7    180.00   0.0  0
 26F  CONST_28  O36   C12  C6   C8    180.00   0.0  0
 26F  CONST_29  O37   C15  C9   C14   180.00   0.0  0
 26F  CONST_30  O38   C16  N27  C14   180.00   0.0  0
 26F  CONST_31  O38   C16  N28  C15   180.00   0.0  0
 26F  CONST_32  O37   C15  N28  C16   180.00   0.0  0
 26F  CONST_33  H2    C2   C10  C1    180.00   0.0  0
 26F  CONST_34  H1    C1   C10  C2    180.00   0.0  0
 26F  CONST_35  H4    C4   C11  C3    180.00   0.0  0
 26F  CONST_36  H3    C3   C11  C4    180.00   0.0  0
 26F  CONST_37  H6    C6   C12  C5    180.00   0.0  0
 26F  CONST_38  H5    C5   C12  C6    180.00   0.0  0
 26F  CONST_39  H8    C8   C13  C7    180.00   0.0  0
 26F  CONST_40  H7    C7   C13  C8    180.00   0.0  0
 26F  CONST_41  H9    C9   C14  N27   180.00   0.0  0
 26F  CONST_42  C25   N31  C17  C21   180.00   0.0  0
 26F  CONST_43  HN31  N31  C17  C21     0.00   0.0  0
 26F  CONST_44  O32   C17  N31  C25     0.00   0.0  0
 26F  Var_01    C18   N29  C14  C9    -17.88  30.0  2
 26F  Var_02    C19   C18  N29  C14   -92.23  30.0  1
 26F  Var_03    C21   C20  N29  C14    93.87  30.0  1
 26F  Var_04    C21   N30  C19  C18    53.65  30.0  1
 26F  Var_05    N30   C19  C18  N29   -56.58  30.0  1
 26F  Var_06    N30   S42  C13  C7    129.00  30.0  2
 26F  Var_07    C19   N30  S42  C13   116.21  30.0  2
 26F  Var_08    N31   C25  C10  C1     55.08  30.0  2
 26F  Var_09    N28   C15  O37  C23     0.01  30.0  3
 26F  Var_10    N27   C16  O38  C24  -179.76  30.0  1
 26F  Var_11    C17   N31  C25  C10  -122.72  30.0  3
 26F  Var_12    F39   C26  O36  C12    60.19  30.0  2
 26F  Var_13    H22   C22  O35  C11    61.51  30.0  3
 26F  Var_14    H23   C23  O37  C15    62.06  30.0  3
 26F  Var_15    H24   C24  O38  C16    61.01  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
 26F  chir_01  C21  C17  C20  N30  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
 26F  plan-1  C1    0.020
 26F  plan-1  C2    0.020
 26F  plan-1  C3    0.020
 26F  plan-1  C4    0.020
 26F  plan-1  C10   0.020
 26F  plan-1  C11   0.020
 26F  plan-1  C25   0.020
 26F  plan-1  O35   0.020
 26F  plan-1  H1    0.020
 26F  plan-1  H2    0.020
 26F  plan-1  H3    0.020
 26F  plan-1  H4    0.020
 26F  plan-2  C5    0.020
 26F  plan-2  C6    0.020
 26F  plan-2  C7    0.020
 26F  plan-2  C8    0.020
 26F  plan-2  C12   0.020
 26F  plan-2  C13   0.020
 26F  plan-2  S42   0.020
 26F  plan-2  H5    0.020
 26F  plan-2  H6    0.020
 26F  plan-2  H7    0.020
 26F  plan-2  H8    0.020
 26F  plan-2  O36   0.020
 26F  plan-3  C9    0.020
 26F  plan-3  C14   0.020
 26F  plan-3  C15   0.020
 26F  plan-3  C16   0.020
 26F  plan-3  N27   0.020
 26F  plan-3  N28   0.020
 26F  plan-3  N29   0.020
 26F  plan-3  O37   0.020
 26F  plan-3  O38   0.020
 26F  plan-3  H9    0.020
 26F  plan-4  C17   0.020
 26F  plan-4  C21   0.020
 26F  plan-4  C25   0.020
 26F  plan-4  N31   0.020
 26F  plan-4  O32   0.020
 26F  plan-4  HN31  0.020

