# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 06:26:27 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: N-{4-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc(Nc3nc4[nH]ccc4c(Oc5ccc(NC(=O)C=C)cc5)n3)cc2
#
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
 6HF  6HF  N-{4-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide  ligand  62  35  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6HF
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
 6HF  C01   C  CH3   0  -0.529   8.6281  -3.1198  -1.1949
 6HF  N02   N  NT    0  -0.400   8.5183  -2.4331   0.0763
 6HF  C03   C  CH2   0  -0.322   7.5275  -3.0039   0.9668
 6HF  C04   C  CH2   0  -0.320   6.0852  -2.7117   0.5669
 6HF  C05   C  CH2   0  -0.325   8.2699  -1.0100  -0.0496
 6HF  C06   C  CH2   0  -0.313   6.8473  -0.6633  -0.4735
 6HF  N07   N  NT    0  -0.511   5.8754  -1.2821   0.4231
 6HF  C08   C  CR6   0   0.346   4.5510  -0.8468   0.3005
 6HF  C09   C  CR16  0  -0.319   4.2447   0.5182   0.2618
 6HF  C10   C  CR16  0  -0.304   2.9450   0.9876   0.1653
 6HF  C11   C  CR16  0  -0.345   3.4662  -1.7290   0.2409
 6HF  C12   C  CR16  0  -0.346   2.1639  -1.2661   0.1587
 6HF  C13   C  CR6   0   0.335   1.8702   0.0967   0.1134
 6HF  N14   N  NH1   0  -0.772   0.5262   0.4512   0.0195
 6HF  C15   C  CR6   0   0.592  -0.0856   1.6646  -0.0375
 6HF  N16   N  N     0  -0.511   0.6213   2.7784  -0.0099
 6HF  C17   C  CR56  0   0.536  -0.1221   3.8831  -0.0749
 6HF  C18   C  CR56  0  -0.117  -1.5204   3.9343  -0.1646
 6HF  C19   C  CR15  0  -0.430  -1.9007   5.3099  -0.2126
 6HF  C20   C  CR15  0  -0.021  -0.7408   6.0204  -0.1514
 6HF  N21   N  NR15  0  -0.667   0.3291   5.1553  -0.0677
 6HF  C22   C  CR6   0   0.486  -2.1257   2.6759  -0.1823
 6HF  O23   O  O2    0  -0.508  -3.4610   2.6238  -0.2658
 6HF  C24   C  CR6   0   0.348  -4.0797   1.3891  -0.2832
 6HF  C25   C  CR16  0  -0.293  -4.4479   0.7838   0.9030
 6HF  C26   C  CR16  0  -0.319  -5.1251  -0.4273   0.8942
 6HF  C27   C  CR6   0   0.378  -5.4368  -1.0417  -0.3204
 6HF  N28   N  NH1   0  -0.759  -6.1067  -2.2610  -0.4420
 6HF  C29   C  C     0   0.539  -6.6673  -3.0365   0.5222
 6HF  C30   C  C1    0  -0.338  -7.3130  -4.2600  -0.0182
 6HF  C31   C  C2    0  -0.467  -7.9007  -5.1428   0.7813
 6HF  O32   O  O     0  -0.468  -6.6502  -2.7680   1.7119
 6HF  C33   C  CR16  0  -0.353  -5.0576  -0.4130  -1.5093
 6HF  C34   C  CR16  0  -0.294  -4.3811   0.7928  -1.4951
 6HF  N35   N  N     0  -0.515  -1.4317   1.5726  -0.1216
 6HF  H012  H  HCH3  0   0.232   9.4466  -2.6861  -1.7722
 6HF  H011  H  HCH3  0   0.233   8.8682  -4.1700  -1.0217
 6HF  H013  H  HCH3  0   0.201   7.7307  -3.0889  -1.8266
 6HF  H032  H  HCH2  0   0.241   7.6699  -4.0849   1.0290
 6HF  H031  H  HCH2  0   0.232   7.6989  -2.6000   1.9703
 6HF  H042  H  HCH2  0   0.210   5.8238  -3.2578  -0.3532
 6HF  H041  H  HCH2  0   0.250   5.4350  -3.0943   1.3559
 6HF  H051  H  HCH2  0   0.233   8.4702  -0.5398   0.9191
 6HF  H052  H  HCH2  0   0.241   8.9710  -0.5791  -0.7678
 6HF  H062  H  HCH2  0   0.253   6.7458   0.4201  -0.4474
 6HF  H061  H  HCH2  0   0.214   6.6686  -0.9735  -1.5141
 6HF  H091  H  HCR6  0   0.258   5.0346   1.2552   0.3251
 6HF  H101  H  HCR6  0   0.280   2.7752   2.0516   0.1413
 6HF  H111  H  HCR6  0   0.266   3.6155  -2.7995   0.2516
 6HF  H121  H  HCR6  0   0.263   1.3588  -1.9909   0.1175
 6HF  H141  H  HNH1  0   0.405  -0.1219  -0.3202  -0.0125
 6HF  H191  H  HCR5  0   0.257  -2.8952   5.7185  -0.2836
 6HF  H201  H  HCR5  0   0.287  -0.5798   7.0852  -0.1599
 6HF  H211  H  HNR5  0   0.413   1.2970   5.4289  -0.0116
 6HF  H251  H  HCR6  0   0.273  -4.2130   1.2527   1.8500
 6HF  H261  H  HCR6  0   0.287  -5.3959  -0.8795   1.8331
 6HF  H281  H  HNH1  0   0.420  -6.2035  -2.5942  -1.3896
 6HF  H301  H  H     0   0.276  -7.2939  -4.4213  -1.0906
 6HF  H312  H  H     0   0.262  -7.9338  -5.0085   1.8547
 6HF  H311  H  H     0   0.265  -8.3682  -6.0318   0.3822
 6HF  H331  H  HCR6  0   0.278  -5.2927  -0.8733  -2.4611
 6HF  H341  H  HCR6  0   0.276  -4.0997   1.2650  -2.4273

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
 6HF  C31  C30   double    1.328  0.020  1.328
 6HF  C30  C29   single    1.485  0.020  1.485
 6HF  C01  N02   single    1.449  0.020  1.449
 6HF  C29  O32   double    1.220  0.020  1.220
 6HF  C29  N28   single    1.358  0.020  1.358
 6HF  N28  C27   single    1.397  0.020  1.397
 6HF  N02  C05   single    1.450  0.020  1.450
 6HF  N02  C03   single    1.449  0.020  1.449
 6HF  C05  C06   single    1.524  0.020  1.524
 6HF  C06  N07   single    1.460  0.020  1.460
 6HF  C03  C04   single    1.525  0.020  1.525
 6HF  C27  C33   aromatic  1.397  0.020  1.397
 6HF  C27  C26   aromatic  1.396  0.020  1.396
 6HF  C04  N07   single    1.452  0.020  1.452
 6HF  C33  C34   aromatic  1.383  0.020  1.383
 6HF  N07  C08   single    1.399  0.020  1.399
 6HF  C26  C25   aromatic  1.388  0.020  1.388
 6HF  C11  C08   aromatic  1.400  0.020  1.400
 6HF  C11  C12   aromatic  1.385  0.020  1.385
 6HF  C08  C09   aromatic  1.399  0.020  1.399
 6HF  C12  C13   aromatic  1.395  0.020  1.395
 6HF  C34  C24   aromatic  1.384  0.020  1.384
 6HF  C09  C10   aromatic  1.385  0.020  1.385
 6HF  C25  C24   aromatic  1.382  0.020  1.382
 6HF  C13  C10   aromatic  1.397  0.020  1.397
 6HF  C13  N14   single    1.393  0.020  1.393
 6HF  C24  O23   single    1.381  0.020  1.381
 6HF  N14  C15   single    1.360  0.020  1.360
 6HF  N35  C15   aromatic  1.352  0.020  1.352
 6HF  N35  C22   aromatic  1.305  0.020  1.305
 6HF  C15  N16   aromatic  1.320  0.020  1.320
 6HF  O23  C22   single    1.339  0.020  1.339
 6HF  C22  C18   aromatic  1.396  0.020  1.396
 6HF  N16  C17   aromatic  1.333  0.020  1.333
 6HF  C18  C17   aromatic  1.402  0.020  1.402
 6HF  C18  C19   aromatic  1.428  0.020  1.428
 6HF  C17  N21   aromatic  1.350  0.020  1.350
 6HF  C19  C20   aromatic  1.362  0.020  1.362
 6HF  N21  C20   aromatic  1.378  0.020  1.378
 6HF  C01  H012  single    0.970  0.020  1.090
 6HF  C01  H011  single    0.970  0.020  1.090
 6HF  C01  H013  single    0.970  0.020  1.090
 6HF  C03  H032  single    0.970  0.020  1.090
 6HF  C03  H031  single    0.970  0.020  1.090
 6HF  C04  H042  single    0.970  0.020  1.090
 6HF  C04  H041  single    0.970  0.020  1.090
 6HF  C05  H051  single    0.970  0.020  1.090
 6HF  C05  H052  single    0.970  0.020  1.090
 6HF  C06  H062  single    0.970  0.020  1.090
 6HF  C06  H061  single    0.970  0.020  1.090
 6HF  C09  H091  single    0.930  0.020  1.080
 6HF  C10  H101  single    0.930  0.020  1.080
 6HF  C11  H111  single    0.930  0.020  1.080
 6HF  C12  H121  single    0.930  0.020  1.080
 6HF  N14  H141  single    0.860  0.020  1.020
 6HF  C19  H191  single    0.930  0.020  1.080
 6HF  C20  H201  single    0.930  0.020  1.080
 6HF  N21  H211  single    0.860  0.020  1.020
 6HF  C25  H251  single    0.930  0.020  1.080
 6HF  C26  H261  single    0.930  0.020  1.080
 6HF  N28  H281  single    0.860  0.020  1.020
 6HF  C30  H301  single    0.930  0.020  1.080
 6HF  C31  H312  single    0.930  0.020  1.080
 6HF  C31  H311  single    0.930  0.020  1.080
 6HF  C33  H331  single    0.930  0.020  1.080
 6HF  C34  H341  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
 6HF  H013  C01  H011  107.35  3.000
 6HF  H013  C01  H012  107.31  3.000
 6HF  H011  C01  H012  107.54  3.000
 6HF  H013  C01  N02   115.43  3.000
 6HF  H011  C01  N02   109.48  3.000
 6HF  H012  C01  N02   109.42  3.000
 6HF  C05   N02  C03   108.83  3.000
 6HF  C03   N02  C01   113.85  3.000
 6HF  C05   N02  C01   113.69  3.000
 6HF  H031  C03  H032  107.01  3.000
 6HF  H031  C03  C04   108.52  3.000
 6HF  H032  C03  C04   109.14  3.000
 6HF  H031  C03  N02   108.11  3.000
 6HF  H032  C03  N02   109.61  3.000
 6HF  C04   C03  N02   114.20  3.000
 6HF  H041  C04  H042  106.77  3.000
 6HF  H041  C04  N07   109.30  3.000
 6HF  H042  C04  N07   111.78  3.000
 6HF  H041  C04  C03   107.86  3.000
 6HF  H042  C04  C03   110.40  3.000
 6HF  N07   C04  C03   110.57  3.000
 6HF  H052  C05  H051  107.15  3.000
 6HF  H052  C05  C06   109.05  3.000
 6HF  H051  C05  C06   108.60  3.000
 6HF  H052  C05  N02   109.53  3.000
 6HF  H051  C05  N02   108.25  3.000
 6HF  C06   C05  N02   114.03  3.000
 6HF  H061  C06  H062  106.75  3.000
 6HF  H061  C06  N07   110.68  3.000
 6HF  H062  C06  N07   110.18  3.000
 6HF  H061  C06  C05   110.51  3.000
 6HF  H062  C06  C05   107.86  3.000
 6HF  N07   C06  C05   110.74  3.000
 6HF  C08   N07  C06   116.38  3.000
 6HF  C08   N07  C04   116.85  3.000
 6HF  C06   N07  C04   112.45  3.000
 6HF  C11   C08  C09   116.36  3.000
 6HF  C09   C08  N07   120.85  3.000
 6HF  C11   C08  N07   122.77  3.000
 6HF  H091  C09  C10   117.26  3.000
 6HF  H091  C09  C08   120.20  3.000
 6HF  C10   C09  C08   122.53  3.000
 6HF  H101  C10  C13   120.50  3.000
 6HF  H101  C10  C09   118.94  3.000
 6HF  C13   C10  C09   120.55  3.000
 6HF  H111  C11  C12   117.50  3.000
 6HF  H111  C11  C08   121.12  3.000
 6HF  C12   C11  C08   121.38  3.000
 6HF  H121  C12  C13   119.71  3.000
 6HF  H121  C12  C11   118.50  3.000
 6HF  C13   C12  C11   121.79  3.000
 6HF  N14   C13  C12   117.00  3.000
 6HF  N14   C13  C10   125.62  3.000
 6HF  C12   C13  C10   117.38  3.000
 6HF  H141  N14  C15   113.09  3.000
 6HF  H141  N14  C13   115.32  3.000
 6HF  C15   N14  C13   131.59  3.000
 6HF  N35   C15  N16   126.31  3.000
 6HF  N16   C15  N14   120.75  3.000
 6HF  N35   C15  N14   112.94  3.000
 6HF  C17   N16  C15   113.56  3.000
 6HF  N21   C17  C18   107.41  3.000
 6HF  N21   C17  N16   126.46  3.000
 6HF  C18   C17  N16   126.13  3.000
 6HF  C22   C18  C19   138.78  3.000
 6HF  C19   C18  C17   107.63  3.000
 6HF  C22   C18  C17   113.59  3.000
 6HF  H191  C19  C20   126.25  3.000
 6HF  H191  C19  C18   127.83  3.000
 6HF  C20   C19  C18   105.92  3.000
 6HF  H201  C20  N21   120.33  3.000
 6HF  H201  C20  C19   130.01  3.000
 6HF  N21   C20  C19   109.66  3.000
 6HF  H211  N21  C20   125.36  3.000
 6HF  H211  N21  C17   125.27  3.000
 6HF  C20   N21  C17   109.37  3.000
 6HF  N35   C22  O23   120.03  3.000
 6HF  O23   C22  C18   117.91  3.000
 6HF  N35   C22  C18   122.06  3.000
 6HF  C24   O23  C22   118.83  3.000
 6HF  C34   C24  C25   120.33  3.000
 6HF  C25   C24  O23   120.01  3.000
 6HF  C34   C24  O23   119.59  3.000
 6HF  H251  C25  C26   119.31  3.000
 6HF  H251  C25  C24   120.23  3.000
 6HF  C26   C25  C24   120.46  3.000
 6HF  H261  C26  C27   121.17  3.000
 6HF  H261  C26  C25   118.93  3.000
 6HF  C27   C26  C25   119.90  3.000
 6HF  C33   C27  N28   116.67  3.000
 6HF  C33   C27  C26   118.79  3.000
 6HF  N28   C27  C26   124.54  3.000
 6HF  H281  N28  C29   116.00  3.000
 6HF  H281  N28  C27   114.59  3.000
 6HF  C29   N28  C27   129.39  3.000
 6HF  O32   C29  C30   122.84  3.000
 6HF  O32   C29  N28   124.12  3.000
 6HF  C30   C29  N28   113.04  3.000
 6HF  H301  C30  C31   120.27  3.000
 6HF  H301  C30  C29   118.34  3.000
 6HF  C31   C30  C29   121.39  3.000
 6HF  H311  C31  H312  117.07  3.000
 6HF  H311  C31  C30   121.06  3.000
 6HF  H312  C31  C30   121.88  3.000
 6HF  H331  C33  C34   119.07  3.000
 6HF  H331  C33  C27   119.84  3.000
 6HF  C34   C33  C27   121.09  3.000
 6HF  H341  C34  C33   119.93  3.000
 6HF  H341  C34  C24   120.64  3.000
 6HF  C33   C34  C24   119.43  3.000
 6HF  C22   N35  C15   118.36  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
 6HF  CONST_01  C13   C12  C11  C08     0.00   0.0  0
 6HF  CONST_02  C13   C10  C09  C08     0.00   0.0  0
 6HF  CONST_03  C12   C11  C08  C09     0.00   0.0  0
 6HF  CONST_04  C12   C13  C10  C09     0.00   0.0  0
 6HF  CONST_05  C11   C08  C09  C10     0.00   0.0  0
 6HF  CONST_06  C11   C12  C13  C10     0.00   0.0  0
 6HF  CONST_07  C18   C22  N35  C15     0.00   0.0  0
 6HF  CONST_08  C18   C17  N16  C15     0.00   0.0  0
 6HF  CONST_09  N21   C17  N16  C15   180.00   0.0  0
 6HF  CONST_10  C22   N35  C15  N16     0.00   0.0  0
 6HF  CONST_11  C22   C18  C17  N16     0.00   0.0  0
 6HF  CONST_12  C19   C18  C17  N16   180.00   0.0  0
 6HF  CONST_13  C20   N21  C17  N16   180.00   0.0  0
 6HF  CONST_14  N35   C15  N16  C17     0.00   0.0  0
 6HF  CONST_15  N35   C22  C18  C17     0.00   0.0  0
 6HF  CONST_16  C20   C19  C18  C17     0.00   0.0  0
 6HF  CONST_17  C19   C20  N21  C17     0.00   0.0  0
 6HF  CONST_18  C20   N21  C17  C18     0.00   0.0  0
 6HF  CONST_19  N21   C20  C19  C18     0.00   0.0  0
 6HF  CONST_20  N35   C22  C18  C19   180.00   0.0  0
 6HF  CONST_21  N21   C17  C18  C19     0.00   0.0  0
 6HF  CONST_22  C22   C18  C19  C20   180.00   0.0  0
 6HF  CONST_23  C22   C18  C17  N21   180.00   0.0  0
 6HF  CONST_24  C27   C33  C34  C24     0.00   0.0  0
 6HF  CONST_25  C27   C26  C25  C24     0.00   0.0  0
 6HF  CONST_26  C33   C27  C26  C25     0.00   0.0  0
 6HF  CONST_27  C33   C34  C24  C25     0.00   0.0  0
 6HF  CONST_28  C34   C33  C27  C26     0.00   0.0  0
 6HF  CONST_29  C34   C24  C25  C26     0.00   0.0  0
 6HF  CONST_30  C12   C11  C08  N07   180.00   0.0  0
 6HF  CONST_31  C10   C09  C08  N07   180.00   0.0  0
 6HF  CONST_32  N14   C13  C10  C09   180.00   0.0  0
 6HF  CONST_33  N14   C13  C12  C11   180.00   0.0  0
 6HF  CONST_34  C22   N35  C15  N14   180.00   0.0  0
 6HF  CONST_35  C17   N16  C15  N14   180.00   0.0  0
 6HF  CONST_36  O23   C22  N35  C15   180.00   0.0  0
 6HF  CONST_37  O23   C22  C18  C17   180.00   0.0  0
 6HF  CONST_38  O23   C22  C18  C19     0.00   0.0  0
 6HF  CONST_39  C33   C34  C24  O23   180.00   0.0  0
 6HF  CONST_40  C26   C25  C24  O23   180.00   0.0  0
 6HF  CONST_41  N28   C27  C26  C25   180.00   0.0  0
 6HF  CONST_42  C34   C33  C27  N28   180.00   0.0  0
 6HF  CONST_43  H111  C11  C08  N07     0.00   0.0  0
 6HF  CONST_44  H091  C09  C08  N07     0.00   0.0  0
 6HF  CONST_45  H121  C12  C11  C08   180.00   0.0  0
 6HF  CONST_46  H101  C10  C09  C08   180.00   0.0  0
 6HF  CONST_47  H211  N21  C17  N16     0.00   0.0  0
 6HF  CONST_48  H191  C19  C18  C17   180.00   0.0  0
 6HF  CONST_49  H201  C20  N21  C17   180.00   0.0  0
 6HF  CONST_50  H331  C33  C34  C24   180.00   0.0  0
 6HF  CONST_51  H261  C26  C25  C24   180.00   0.0  0
 6HF  CONST_52  H341  C34  C24  C25   180.00   0.0  0
 6HF  CONST_53  H251  C25  C26  C27   180.00   0.0  0
 6HF  CONST_54  C29   N28  C27  C26     0.00   0.0  0
 6HF  CONST_55  C33   C27  N28  C29   180.00   0.0  0
 6HF  CONST_56  H281  N28  C27  C26   180.00   0.0  0
 6HF  CONST_57  C30   C29  N28  C27   180.00   0.0  0
 6HF  CONST_58  O32   C29  N28  C27     0.00   0.0  0
 6HF  Var_01    N07   C06  C05  N02    54.22  30.0  1
 6HF  Var_02    N07   C04  C03  N02   -54.67  30.0  1
 6HF  Var_03    C06   C05  N02  C03   -53.93  30.0  1
 6HF  Var_04    C06   N07  C04  C03    52.94  30.0  1
 6HF  Var_05    C05   N02  C03  C04    54.19  30.0  1
 6HF  Var_06    C05   C06  N07  C04   -52.88  30.0  1
 6HF  Var_07    C11   C08  N07  C04    -3.51  30.0  2
 6HF  Var_08    C15   N14  C13  C10    -0.37  30.0  2
 6HF  Var_09    N35   C15  N14  C13  -179.82  30.0  2
 6HF  Var_10    C34   C24  O23  C22   -93.80  30.0  3
 6HF  Var_11    N35   C22  O23  C24     0.13  30.0  2
 6HF  Var_12    H012  C01  N02  C03  -175.31  30.0  3
 6HF  Var_13    C31   C30  C29  N28   179.31  30.0  2
 6HF  Var_14    H312  C31  C30  C29     0.00   0.0  2

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
 6HF  plan-1  N07   0.020
 6HF  plan-1  C08   0.020
 6HF  plan-1  C09   0.020
 6HF  plan-1  C10   0.020
 6HF  plan-1  C11   0.020
 6HF  plan-1  C12   0.020
 6HF  plan-1  C13   0.020
 6HF  plan-1  N14   0.020
 6HF  plan-1  H091  0.020
 6HF  plan-1  H101  0.020
 6HF  plan-1  H111  0.020
 6HF  plan-1  H121  0.020
 6HF  plan-2  O23   0.020
 6HF  plan-2  C24   0.020
 6HF  plan-2  C25   0.020
 6HF  plan-2  C26   0.020
 6HF  plan-2  C27   0.020
 6HF  plan-2  N28   0.020
 6HF  plan-2  C33   0.020
 6HF  plan-2  C34   0.020
 6HF  plan-2  H251  0.020
 6HF  plan-2  H261  0.020
 6HF  plan-2  H331  0.020
 6HF  plan-2  H341  0.020
 6HF  plan-3  N14   0.020
 6HF  plan-3  C15   0.020
 6HF  plan-3  N16   0.020
 6HF  plan-3  C17   0.020
 6HF  plan-3  C18   0.020
 6HF  plan-3  C19   0.020
 6HF  plan-3  C20   0.020
 6HF  plan-3  N21   0.020
 6HF  plan-3  C22   0.020
 6HF  plan-3  O23   0.020
 6HF  plan-3  N35   0.020
 6HF  plan-3  H191  0.020
 6HF  plan-3  H201  0.020
 6HF  plan-3  H211  0.020
 6HF  plan-4  C27   0.020
 6HF  plan-4  N28   0.020
 6HF  plan-4  C29   0.020
 6HF  plan-4  C30   0.020
 6HF  plan-4  O32   0.020
 6HF  plan-4  H281  0.020
 6HF  plan-5  C29   0.020
 6HF  plan-5  C30   0.020
 6HF  plan-5  C31   0.020
 6HF  plan-5  H301  0.020
 6HF  plan-5  H312  0.020
 6HF  plan-5  H311  0.020

