# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 23 21:52:03 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: 4-(cyclohexylmethoxy)-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-2H-indazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC(CC1)Oc2ccc(cc2)c3[nH]nc4cccc(OCC5CCCCC5)c34
#
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
 1PF  1PF  4-(cyclohexylmethoxy)-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-2H-indazole  ligand  64  31  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1PF
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
 1PF  C10  C  CR6   0   0.006   0.9858   1.6989   0.1961
 1PF  C14  C  CR56  0   0.248   4.6395   2.1180  -0.0721
 1PF  C15  C  CR16  0  -0.331   5.9777   1.6695  -0.1927
 1PF  C16  C  CR16  0  -0.254   6.1749   0.3240  -0.2994
 1PF  C17  C  CR16  0  -0.436   5.1072  -0.6161  -0.2903
 1PF  C20  C  CH2   0  -0.158   2.8739  -2.3929  -0.2732
 1PF  C22  C  CH2   0  -0.421   1.6154  -4.5235  -0.5635
 1PF  C23  C  CH2   0  -0.431   0.2464  -5.1847  -0.6903
 1PF  C24  C  CH2   0  -0.426  -0.6435  -4.8630   0.5054
 1PF  C31  C  CH2   0  -0.271  -5.2627   1.4190  -1.2560
 1PF  C30  C  CH2   0  -0.474  -4.2021   0.3332  -1.3545
 1PF  C28  C  CR16  0  -0.259   0.3513   0.7950  -0.6503
 1PF  C26  C  CH2   0  -0.419   0.6140  -2.7025   0.8460
 1PF  C25  C  CH2   0  -0.436  -0.7580  -3.3567   0.7149
 1PF  C18  C  CR6   0   0.320   3.8037  -0.1975  -0.1810
 1PF  N02  N  NT    0  -0.413  -6.3958   0.9811  -0.4624
 1PF  C03  C  CH2   0  -0.280  -5.9931   0.6178   0.8836
 1PF  C04  C  CH2   0  -0.449  -4.9622  -0.5002   0.8617
 1PF  C05  C  CH1   0  -0.028  -3.7480  -0.1430   0.0199
 1PF  O06  O  O2    0  -0.482  -3.0489   0.8832   0.7260
 1PF  C07  C  CR6   0   0.397  -1.7504   1.1200   0.4813
 1PF  C08  C  CR16  0  -0.347  -1.1300   2.0523   1.3165
 1PF  C09  C  CR16  0  -0.282   0.2149   2.3314   1.1765
 1PF  C11  C  CR5   0   0.446   2.4129   1.9912   0.0774
 1PF  N12  N  NR15  0  -0.482   2.8871   3.2431   0.1633
 1PF  N13  N  N     0  -0.312   4.2038   3.3696   0.0765
 1PF  C21  C  CH1   0  -0.275   1.4915  -3.0118  -0.3665
 1PF  C27  C  CR56  0  -0.256   3.5551   1.1972  -0.0814
 1PF  C29  C  CR16  0  -0.367  -0.9958   0.4993  -0.5142
 1PF  H1   H  HCR6  0   0.251   6.8018   2.3700  -0.1915
 1PF  H2   H  HCR6  0   0.255   7.1829  -0.0604  -0.3919
 1PF  H3   H  HCR6  0   0.274   5.3491  -1.6674  -0.3667
 1PF  H4   H  HCH2  0   0.229   3.4513  -2.6391  -1.1727
 1PF  H5   H  HCH2  0   0.216   3.4217  -2.7879   0.5921
 1PF  H7   H  HCH2  0   0.229   2.2170  -4.7393  -1.4512
 1PF  H8   H  HCH2  0   0.210  -0.2375  -4.8322  -1.6079
 1PF  H9   H  HCH2  0   0.227   0.3626  -6.2657  -0.7988
 1PF  H10  H  HCH2  0   0.225  -1.6340  -5.3041   0.3680
 1PF  H11  H  HCH2  0   0.208  -0.2203  -5.3221   1.4057
 1PF  H12  H  HCH2  0   0.192  -4.8167   2.3452  -0.8524
 1PF  H13  H  HCH2  0   0.237  -5.6158   1.6631  -2.2610
 1PF  H14  H  HCH2  0   0.239  -4.6116  -0.5303  -1.8863
 1PF  H15  H  HCH2  0   0.249  -3.3640   0.6967  -1.9528
 1PF  H16  H  HCR6  0   0.253   0.9092   0.3070  -1.4364
 1PF  H17  H  HCH2  0   0.247   0.4970  -1.6244   0.9687
 1PF  H18  H  HCH2  0   0.204   1.1089  -3.0757   1.7514
 1PF  H19  H  HCH2  0   0.208  -1.2883  -2.9128  -0.1360
 1PF  H20  H  HCH2  0   0.225  -1.3623  -3.1394   1.5991
 1PF  H21  H  HCH3  0   0.231  -7.7673   2.1965  -1.4643
 1PF  H22  H  HCH3  0   0.231  -8.3040   1.6105   0.1093
 1PF  H23  H  HCH3  0   0.190  -7.1261   2.9287   0.0149
 1PF  H25  H  HCH2  0   0.192  -5.5980   1.4863   1.4389
 1PF  H26  H  HCH2  0   0.237  -6.8756   0.2782   1.4319
 1PF  H27  H  HCH2  0   0.247  -4.6569  -0.7530   1.8792
 1PF  H28  H  HCH2  0   0.237  -5.4127  -1.3982   0.4317
 1PF  H29  H  HCH1  0   0.250  -3.1034  -1.0251  -0.0726
 1PF  H30  H  HCR6  0   0.264  -1.7076   2.5371   2.0933
 1PF  H31  H  HCR6  0   0.258   0.6753   3.0318   1.8630
 1PF  H32  H  HNR5  0   0.426   2.3238   4.0758   0.2610
 1PF  H33  H  HCH1  0   0.222   1.0020  -2.5971  -1.2577
 1PF  H34  H  HCR6  0   0.276  -1.4343  -0.2161  -1.1955
 1PF  O19  O  O2    0  -0.461   2.7263  -0.9875  -0.1564
 1PF  C01  C  CH3   0  -0.517  -7.4401   1.9788  -0.4464
 1PF  H6   H  HCH2  0   0.211   2.1521  -4.9566   0.2890

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
 1PF  C04  C05  single    1.520  0.020  1.520
 1PF  C04  C03  single    1.521  0.020  1.521
 1PF  C05  C30  single    1.524  0.020  1.524
 1PF  C05  O06  single    1.428  0.020  1.428
 1PF  C30  C31  single    1.521  0.020  1.521
 1PF  C03  N02  single    1.451  0.020  1.451
 1PF  N02  C31  single    1.451  0.020  1.451
 1PF  N02  C01  single    1.444  0.020  1.444
 1PF  O06  C07  single    1.342  0.020  1.342
 1PF  C29  C07  aromatic  1.395  0.020  1.395
 1PF  C29  C28  aromatic  1.386  0.020  1.386
 1PF  C07  C08  aromatic  1.397  0.020  1.397
 1PF  C28  C10  aromatic  1.391  0.020  1.391
 1PF  C08  C09  aromatic  1.381  0.020  1.381
 1PF  C10  C09  aromatic  1.398  0.020  1.398
 1PF  C10  C11  single    1.462  0.020  1.462
 1PF  N12  C11  aromatic  1.341  0.020  1.341
 1PF  N12  N13  aromatic  1.326  0.020  1.326
 1PF  C11  C27  aromatic  1.400  0.020  1.400
 1PF  C23  C22  single    1.526  0.020  1.526
 1PF  C23  C24  single    1.525  0.020  1.525
 1PF  C22  C21  single    1.530  0.020  1.530
 1PF  N13  C14  aromatic  1.334  0.020  1.334
 1PF  C24  C25  single    1.525  0.020  1.525
 1PF  C27  C14  aromatic  1.423  0.020  1.423
 1PF  C27  C18  aromatic  1.420  0.020  1.420
 1PF  C14  C15  aromatic  1.417  0.020  1.417
 1PF  O19  C18  single    1.336  0.020  1.336
 1PF  O19  C20  single    1.418  0.020  1.418
 1PF  C18  C17  aromatic  1.373  0.020  1.373
 1PF  C21  C20  single    1.517  0.020  1.517
 1PF  C21  C26  single    1.528  0.020  1.528
 1PF  C25  C26  single    1.526  0.020  1.526
 1PF  C15  C16  aromatic  1.364  0.020  1.364
 1PF  C17  C16  aromatic  1.423  0.020  1.423
 1PF  C15  H1   single    0.930  0.020  1.080
 1PF  C16  H2   single    0.930  0.020  1.080
 1PF  C17  H3   single    0.930  0.020  1.080
 1PF  C20  H4   single    0.970  0.020  1.090
 1PF  C20  H5   single    0.970  0.020  1.090
 1PF  C22  H6   single    0.970  0.020  1.090
 1PF  C22  H7   single    0.970  0.020  1.090
 1PF  C23  H8   single    0.970  0.020  1.090
 1PF  C23  H9   single    0.970  0.020  1.090
 1PF  C24  H10  single    0.970  0.020  1.090
 1PF  C24  H11  single    0.970  0.020  1.090
 1PF  C31  H12  single    0.970  0.020  1.090
 1PF  C31  H13  single    0.970  0.020  1.090
 1PF  C30  H14  single    0.970  0.020  1.090
 1PF  C30  H15  single    0.970  0.020  1.090
 1PF  C28  H16  single    0.930  0.020  1.080
 1PF  C26  H17  single    0.970  0.020  1.090
 1PF  C26  H18  single    0.970  0.020  1.090
 1PF  C25  H19  single    0.970  0.020  1.090
 1PF  C25  H20  single    0.970  0.020  1.090
 1PF  C01  H21  single    0.970  0.020  1.090
 1PF  C01  H22  single    0.970  0.020  1.090
 1PF  C01  H23  single    0.970  0.020  1.090
 1PF  C03  H25  single    0.970  0.020  1.090
 1PF  C03  H26  single    0.970  0.020  1.090
 1PF  C04  H27  single    0.970  0.020  1.090
 1PF  C04  H28  single    0.970  0.020  1.090
 1PF  C05  H29  single    0.970  0.020  1.090
 1PF  C08  H30  single    0.930  0.020  1.080
 1PF  C09  H31  single    0.930  0.020  1.080
 1PF  N12  H32  single    0.860  0.020  1.020
 1PF  C21  H33  single    0.970  0.020  1.090
 1PF  C29  H34  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
 1PF  C11  C10  C09  120.31  3.000
 1PF  C11  C10  C28  121.72  3.000
 1PF  C09  C10  C28  117.97  3.000
 1PF  C27  C14  N13  111.05  3.000
 1PF  C27  C14  C15  120.97  3.000
 1PF  N13  C14  C15  127.97  3.000
 1PF  H1   C15  C16  121.93  3.000
 1PF  H1   C15  C14  120.97  3.000
 1PF  C16  C15  C14  117.10  3.000
 1PF  H2   C16  C17  117.69  3.000
 1PF  H2   C16  C15  119.44  3.000
 1PF  C17  C16  C15  122.88  3.000
 1PF  H3   C17  C18  120.94  3.000
 1PF  H3   C17  C16  118.30  3.000
 1PF  C18  C17  C16  120.76  3.000
 1PF  H5   C20  H4   107.64  3.000
 1PF  H5   C20  C21  110.87  3.000
 1PF  H4   C20  C21  109.73  3.000
 1PF  H5   C20  O19  110.10  3.000
 1PF  H4   C20  O19  110.17  3.000
 1PF  C21  C20  O19  108.33  3.000
 1PF  H7   C22  H6   106.49  3.000
 1PF  H7   C22  C21  110.12  3.000
 1PF  H6   C22  C21  109.26  3.000
 1PF  H7   C22  C23  109.91  3.000
 1PF  H6   C22  C23  109.43  3.000
 1PF  C21  C22  C23  111.49  3.000
 1PF  H9   C23  H8   106.39  3.000
 1PF  H9   C23  C24  110.41  3.000
 1PF  H8   C23  C24  109.33  3.000
 1PF  H9   C23  C22  109.97  3.000
 1PF  H8   C23  C22  109.06  3.000
 1PF  C24  C23  C22  111.53  3.000
 1PF  H11  C24  H10  106.52  3.000
 1PF  H11  C24  C25  109.27  3.000
 1PF  H10  C24  C25  110.36  3.000
 1PF  H11  C24  C23  109.30  3.000
 1PF  H10  C24  C23  110.19  3.000
 1PF  C25  C24  C23  111.09  3.000
 1PF  H13  C31  H12  106.22  3.000
 1PF  H13  C31  N02  108.55  3.000
 1PF  H12  C31  N02  111.63  3.000
 1PF  H13  C31  C30  108.98  3.000
 1PF  H12  C31  C30  109.93  3.000
 1PF  N02  C31  C30  111.37  3.000
 1PF  H15  C30  H14  106.49  3.000
 1PF  H15  C30  C05  111.68  3.000
 1PF  H14  C30  C05  107.66  3.000
 1PF  H15  C30  C31  109.45  3.000
 1PF  H14  C30  C31  109.52  3.000
 1PF  C05  C30  C31  111.87  3.000
 1PF  H16  C28  C29  118.50  3.000
 1PF  H16  C28  C10  120.03  3.000
 1PF  C29  C28  C10  121.47  3.000
 1PF  H18  C26  H17  106.95  3.000
 1PF  H18  C26  C21  109.08  3.000
 1PF  H17  C26  C21  110.53  3.000
 1PF  H18  C26  C25  109.31  3.000
 1PF  H17  C26  C25  109.68  3.000
 1PF  C21  C26  C25  111.19  3.000
 1PF  H20  C25  H19  106.26  3.000
 1PF  H20  C25  C26  110.03  3.000
 1PF  H19  C25  C26  109.15  3.000
 1PF  H20  C25  C24  110.43  3.000
 1PF  H19  C25  C24  109.24  3.000
 1PF  C26  C25  C24  111.58  3.000
 1PF  C27  C18  O19  115.99  3.000
 1PF  O19  C18  C17  125.91  3.000
 1PF  C27  C18  C17  118.10  3.000
 1PF  C03  N02  C01  111.30  3.000
 1PF  C01  N02  C31  111.23  3.000
 1PF  C03  N02  C31  111.48  3.000
 1PF  H26  C03  H25  106.33  3.000
 1PF  H26  C03  C04  109.03  3.000
 1PF  H25  C03  C04  110.05  3.000
 1PF  H26  C03  N02  108.61  3.000
 1PF  H25  C03  N02  111.65  3.000
 1PF  C04  C03  N02  111.02  3.000
 1PF  H28  C04  H27  106.96  3.000
 1PF  H28  C04  C05  107.73  3.000
 1PF  H27  C04  C05  110.31  3.000
 1PF  H28  C04  C03  109.29  3.000
 1PF  H27  C04  C03  110.26  3.000
 1PF  C05  C04  C03  112.13  3.000
 1PF  H29  C05  O06  109.39  3.000
 1PF  H29  C05  C04  109.10  3.000
 1PF  O06  C05  C04  106.62  3.000
 1PF  H29  C05  C30  110.52  3.000
 1PF  O06  C05  C30  111.54  3.000
 1PF  C04  C05  C30  109.56  3.000
 1PF  C07  O06  C05  120.66  3.000
 1PF  C29  C07  C08  118.90  3.000
 1PF  C08  C07  O06  116.00  3.000
 1PF  C29  C07  O06  125.10  3.000
 1PF  H30  C08  C09  120.13  3.000
 1PF  H30  C08  C07  119.39  3.000
 1PF  C09  C08  C07  120.46  3.000
 1PF  H31  C09  C08  118.71  3.000
 1PF  H31  C09  C10  120.15  3.000
 1PF  C08  C09  C10  121.11  3.000
 1PF  C27  C11  N12  104.36  3.000
 1PF  C27  C11  C10  133.82  3.000
 1PF  N12  C11  C10  121.78  3.000
 1PF  H32  N12  N13  118.79  3.000
 1PF  H32  N12  C11  125.33  3.000
 1PF  N13  N12  C11  115.85  3.000
 1PF  N12  N13  C14  104.02  3.000
 1PF  H33  C21  C26  108.15  3.000
 1PF  H33  C21  C22  107.75  3.000
 1PF  C26  C21  C22  110.41  3.000
 1PF  H33  C21  C20  107.57  3.000
 1PF  C26  C21  C20  113.06  3.000
 1PF  C22  C21  C20  109.71  3.000
 1PF  C11  C27  C18  135.05  3.000
 1PF  C18  C27  C14  120.18  3.000
 1PF  C11  C27  C14  104.72  3.000
 1PF  H34  C29  C07  121.66  3.000
 1PF  H34  C29  C28  118.27  3.000
 1PF  C07  C29  C28  120.07  3.000
 1PF  C18  O19  C20  120.04  3.000
 1PF  H23  C01  H22  107.66  3.000
 1PF  H23  C01  H21  107.71  3.000
 1PF  H22  C01  H21  107.76  3.000
 1PF  H23  C01  N02  113.21  3.000
 1PF  H22  C01  N02  110.17  3.000
 1PF  H21  C01  N02  110.14  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
 1PF  CONST_01  C07  C29  C28  C10     0.00   0.0  0
 1PF  CONST_02  C07  C08  C09  C10     0.00   0.0  0
 1PF  CONST_03  N13  N12  C11  C10   180.00   0.0  0
 1PF  CONST_04  C14  C27  C11  C10   180.00   0.0  0
 1PF  CONST_05  C18  C27  C11  C10     0.00   0.0  0
 1PF  CONST_06  C11  N12  N13  C14     0.00   0.0  0
 1PF  CONST_07  N12  C11  C27  C14     0.00   0.0  0
 1PF  CONST_08  C17  C18  C27  C14     0.00   0.0  0
 1PF  CONST_09  C17  C16  C15  C14     0.00   0.0  0
 1PF  CONST_10  N12  N13  C14  C15   180.00   0.0  0
 1PF  CONST_11  C11  C27  C14  C15   180.00   0.0  0
 1PF  CONST_12  C18  C27  C14  C15     0.00   0.0  0
 1PF  CONST_13  C18  C17  C16  C15     0.00   0.0  0
 1PF  CONST_14  N13  C14  C15  C16   180.00   0.0  0
 1PF  CONST_15  C27  C14  C15  C16     0.00   0.0  0
 1PF  CONST_16  C27  C18  C17  C16     0.00   0.0  0
 1PF  CONST_17  C11  C27  C18  C17   180.00   0.0  0
 1PF  CONST_18  C08  C07  C29  C28     0.00   0.0  0
 1PF  CONST_19  C08  C09  C10  C28     0.00   0.0  0
 1PF  CONST_22  N12  C11  C27  C18   180.00   0.0  0
 1PF  CONST_23  N13  C14  C27  C18   180.00   0.0  0
 1PF  CONST_24  C11  C10  C09  C08   180.00   0.0  0
 1PF  CONST_25  C29  C07  C08  C09     0.00   0.0  0
 1PF  CONST_26  C29  C28  C10  C09     0.00   0.0  0
 1PF  CONST_29  C29  C28  C10  C11   180.00   0.0  0
 1PF  CONST_30  N13  C14  C27  C11     0.00   0.0  0
 1PF  CONST_31  C27  C14  N13  N12     0.00   0.0  0
 1PF  CONST_32  C27  C11  N12  N13     0.00   0.0  0
 1PF  CONST_33  O19  C18  C27  C14   180.00   0.0  0
 1PF  CONST_34  O19  C18  C17  C16   180.00   0.0  0
 1PF  CONST_35  O06  C07  C29  C28   180.00   0.0  0
 1PF  CONST_36  C09  C08  C07  O06   180.00   0.0  0
 1PF  CONST_37  O19  C18  C27  C11     0.00   0.0  0
 1PF  CONST_38  H34  C29  C28  C10   180.00   0.0  0
 1PF  CONST_39  H30  C08  C09  C10   180.00   0.0  0
 1PF  CONST_40  H32  N12  C11  C10     0.00   0.0  0
 1PF  CONST_41  H2   C16  C15  C14   180.00   0.0  0
 1PF  CONST_42  H3   C17  C16  C15   180.00   0.0  0
 1PF  CONST_43  H1   C15  C16  C17   180.00   0.0  0
 1PF  CONST_44  H31  C09  C10  C28   180.00   0.0  0
 1PF  CONST_45  H16  C28  C29  C07   180.00   0.0  0
 1PF  Var_01    C25  C24  C23  C22    54.48  30.0  1
 1PF  Var_02    C26  C25  C24  C23   -54.86  30.0  1
 1PF  Var_03    C21  C22  C23  C24   -55.42  30.0  1
 1PF  Var_04    C21  C26  C25  C24    56.00  30.0  1
 1PF  Var_05    C04  C03  N02  C31   -59.05  30.0  1
 1PF  Var_06    C03  N02  C31  C30    59.06  30.0  1
 1PF  Var_07    C05  C04  C03  N02    55.80  30.0  1
 1PF  Var_08    C05  C30  C31  N02   -55.41  30.0  1
 1PF  Var_09    C29  C07  O06  C05     5.21  30.0  2
 1PF  Var_10    C27  C18  O19  C20   178.91  30.0  2
 1PF  Var_11    C21  C20  O19  C18  -173.88  30.0  3
 1PF  Var_12    H21  C01  N02  C31    58.21  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
 1PF  chir_01  C05  C04  C30  O06  negativ
 1PF  chir_02  C21  C22  C20  C26  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
 1PF  plan-1  C10  0.020
 1PF  plan-1  C28  0.020
 1PF  plan-1  O06  0.020
 1PF  plan-1  C07  0.020
 1PF  plan-1  C08  0.020
 1PF  plan-1  C09  0.020
 1PF  plan-1  C11  0.020
 1PF  plan-1  C29  0.020
 1PF  plan-1  H16  0.020
 1PF  plan-1  H30  0.020
 1PF  plan-1  H31  0.020
 1PF  plan-1  H34  0.020
 1PF  plan-2  C10  0.020
 1PF  plan-2  C14  0.020
 1PF  plan-2  C15  0.020
 1PF  plan-2  C16  0.020
 1PF  plan-2  C17  0.020
 1PF  plan-2  C18  0.020
 1PF  plan-2  C11  0.020
 1PF  plan-2  N12  0.020
 1PF  plan-2  N13  0.020
 1PF  plan-2  C27  0.020
 1PF  plan-2  H1   0.020
 1PF  plan-2  H2   0.020
 1PF  plan-2  H3   0.020
 1PF  plan-2  H32  0.020
 1PF  plan-2  O19  0.020

