# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 25 11:23:22 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)N3CCN(CC3)Cc4ccc(F)cc4
#
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
 Q0A  Q0A  '2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid'  ligand  64  36  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q0A
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
 Q0A  C1   C  CR6   0  -0.135  -0.6079  -3.2087   0.9193
 Q0A  C2   C  CR6   0   0.347  -0.5158  -3.1392  -0.4863
 Q0A  C3   C  CH2   0  -0.310   2.3962  -1.4179  -0.8588
 Q0A  O1   O  OH1   0  -0.581   0.1962  -3.8750   3.0168
 Q0A  C4   C  CH2   0  -0.273   3.3325  -0.2344  -1.0037
 Q0A  C5   C  CH2   0  -0.322   3.4458   2.1109  -1.5232
 Q0A  C6   C  CR6   0   0.073   3.7694   2.6000  -0.1352
 Q0A  C7   C  CR16  0  -0.296   5.0600   2.9854   0.2067
 Q0A  C8   C  CR16  0  -0.398   5.3558   3.4715   1.4747
 Q0A  C9   C  CR6   0   0.509   4.3354   3.5587   2.3988
 Q0A  C10  C  CR16  0  -0.398   3.0398   3.1785   2.0994
 Q0A  C11  C  CR16  0  -0.262   2.7668   2.6990   0.8278
 Q0A  S1   S  S2    0   0.034  -3.8474  -0.9810   1.7939
 Q0A  C12  C  CH2   0  -0.280   2.0332   0.6382  -2.7969
 Q0A  C13  C  CH2   0  -0.295   1.0399  -0.5024  -2.6886
 Q0A  C14  C  CR16  0  -0.295  -1.4711  -2.3956  -1.1789
 Q0A  C15  C  CR16  0  -0.228  -2.4746  -1.7217  -0.5115
 Q0A  O2   O  OS    0  -0.650   2.4911  -4.0248  -2.5548
 Q0A  N1   N  N     0  -0.597   1.7285  -1.6643  -2.1335
 Q0A  C16  C  CR6   0  -0.104  -2.5646  -1.7701   0.8777
 Q0A  N2   N  NT    0  -0.422   2.6189   0.9224  -1.5030
 Q0A  C17  C  CH2   0  -0.560  -4.1372   0.5447   0.8441
 Q0A  C18  C  CH2   0  -0.511  -4.9811   1.4955   1.6892
 Q0A  C19  C  CR6   0   0.126  -5.2528   2.7656   0.9302
 Q0A  C20  C  CR16  0  -0.305  -4.3853   3.8509   1.0296
 Q0A  C21  C  CR16  0  -0.239  -4.6116   5.0110   0.3007
 Q0A  C22  C  CR16  0  -0.271  -5.7108   5.1005  -0.5436
 Q0A  O3   O  OS    0  -0.641   0.4105  -3.1508  -3.6315
 Q0A  S    S  S     0   1.510   1.3030  -3.1979  -2.4911
 Q0A  F    F  F     0  -0.318   4.6095   4.0218   3.6311
 Q0A  N    N  NC1   0  -0.866   0.4929  -3.8167  -1.1705
 Q0A  C25  C  CR16  0  -0.279  -1.6300  -2.5195   1.5738
 Q0A  C    C  C     0   0.588   0.3780  -3.9762   1.7147
 Q0A  O    O  O     0  -0.460   1.2777  -4.6377   1.2348
 Q0A  C24  C  CR16  0  -0.304  -6.3515   2.8657   0.0796
 Q0A  C23  C  CR16  0  -0.239  -6.5811   4.0234  -0.6517
 Q0A  H1   H  HCH2  0   0.273   2.9751  -2.2908  -0.5595
 Q0A  H2   H  HCH2  0   0.245   1.6546  -1.2159  -0.0774
 Q0A  H3   H  HOH1  0   0.496   0.8686  -4.3894   3.4892
 Q0A  H4   H  HCH2  0   0.257   3.7497  -0.0107  -0.0204
 Q0A  H5   H  HCH2  0   0.211   4.1716  -0.5158  -1.6622
 Q0A  H6   H  HCH2  0   0.257   2.8912   2.8903  -2.0544
 Q0A  H7   H  HCH2  0   0.219   4.3809   1.9618  -2.0875
 Q0A  H8   H  HCR6  0   0.261   5.8559   2.9059  -0.5238
 Q0A  H9   H  HCR6  0   0.278   6.3630   3.7675   1.7372
 Q0A  H10  H  HCR6  0   0.276   2.2596   3.2549   2.8453
 Q0A  H11  H  HCR6  0   0.257   1.7597   2.3883   0.5814
 Q0A  H12  H  HCH2  0   0.208   2.7962   0.3919  -3.5538
 Q0A  H13  H  HCH2  0   0.254   1.4988   1.5228  -3.1495
 Q0A  H14  H  HCH2  0   0.240   0.2066  -0.1994  -2.0464
 Q0A  H15  H  HCH2  0   0.277   0.6472  -0.7368  -3.6743
 Q0A  H16  H  HCR6  0   0.295  -1.4572  -2.3601  -2.2584
 Q0A  H17  H  HCR6  0   0.280  -3.2000  -1.1722  -1.0963
 Q0A  H19  H  HCH2  0   0.285  -3.1739   0.9968   0.6024
 Q0A  H20  H  HCH2  0   0.278  -4.6552   0.3120  -0.0867
 Q0A  H21  H  HCH2  0   0.263  -5.9223   1.0111   1.9595
 Q0A  H22  H  HCH2  0   0.262  -4.4562   1.7190   2.6201
 Q0A  H23  H  HCR6  0   0.249  -3.5263   3.7917   1.6881
 Q0A  H24  H  HCR6  0   0.255  -3.9308   5.8471   0.3960
 Q0A  H25  H  HCR6  0   0.255  -5.8903   6.0048  -1.1107
 Q0A  H26  H  HNC1  0   0.434   1.0921  -4.3816  -0.5690
 Q0A  H27  H  HCR6  0   0.284  -1.6924  -2.5600   2.6526
 Q0A  H28  H  HCR6  0   0.249  -7.0376   2.0311  -0.0085
 Q0A  H29  H  HCR6  0   0.255  -7.4428   4.0850  -1.3041

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
 Q0A  F    C9   single    1.345  0.020  1.345
 Q0A  C9   C10  aromatic  1.383  0.020  1.383
 Q0A  C9   C8   aromatic  1.379  0.020  1.379
 Q0A  C10  C11  aromatic  1.386  0.020  1.386
 Q0A  C8   C7   aromatic  1.390  0.020  1.390
 Q0A  C11  C6   aromatic  1.394  0.020  1.394
 Q0A  C7   C6   aromatic  1.390  0.020  1.390
 Q0A  C6   C5   single    1.507  0.020  1.507
 Q0A  C5   N2   single    1.448  0.020  1.448
 Q0A  N2   C12  single    1.448  0.020  1.448
 Q0A  N2   C4   single    1.448  0.020  1.448
 Q0A  C12  C13  single    1.516  0.020  1.516
 Q0A  C4   C3   single    1.516  0.020  1.516
 Q0A  C21  C22  aromatic  1.389  0.020  1.389
 Q0A  C21  C20  aromatic  1.389  0.020  1.389
 Q0A  C13  N1   single    1.460  0.020  1.460
 Q0A  C22  C23  aromatic  1.389  0.020  1.389
 Q0A  C20  C19  aromatic  1.393  0.020  1.393
 Q0A  C23  C24  aromatic  1.388  0.020  1.388
 Q0A  C19  C24  aromatic  1.393  0.020  1.393
 Q0A  C19  C18  single    1.504  0.020  1.504
 Q0A  C3   N1   single    1.460  0.020  1.460
 Q0A  C18  C17  single    1.527  0.020  1.527
 Q0A  N1   S    single    1.631  0.020  1.631
 Q0A  O    C    double    1.215  0.020  1.215
 Q0A  C    O1   single    1.319  0.020  1.319
 Q0A  C    C1   single    1.481  0.020  1.481
 Q0A  O3   S    double    1.449  0.020  1.449
 Q0A  C17  S1   single    1.820  0.020  1.820
 Q0A  C25  C1   aromatic  1.396  0.020  1.396
 Q0A  C25  C16  aromatic  1.386  0.020  1.386
 Q0A  C1   C2   aromatic  1.410  0.020  1.410
 Q0A  S    N    single    1.668  0.020  1.668
 Q0A  S    O2   double    1.449  0.020  1.449
 Q0A  C16  S1   single    1.763  0.020  1.763
 Q0A  C16  C15  aromatic  1.393  0.020  1.393
 Q0A  C2   N    single    1.395  0.020  1.395
 Q0A  C2   C14  aromatic  1.395  0.020  1.395
 Q0A  C15  C14  aromatic  1.381  0.020  1.381
 Q0A  C3   H1   single    0.970  0.020  1.090
 Q0A  C3   H2   single    0.970  0.020  1.090
 Q0A  O1   H3   single    0.850  0.020  0.980
 Q0A  C4   H4   single    0.970  0.020  1.090
 Q0A  C4   H5   single    0.970  0.020  1.090
 Q0A  C5   H6   single    0.970  0.020  1.090
 Q0A  C5   H7   single    0.970  0.020  1.090
 Q0A  C7   H8   single    0.930  0.020  1.080
 Q0A  C8   H9   single    0.930  0.020  1.080
 Q0A  C10  H10  single    0.930  0.020  1.080
 Q0A  C11  H11  single    0.930  0.020  1.080
 Q0A  C12  H12  single    0.970  0.020  1.090
 Q0A  C12  H13  single    0.970  0.020  1.090
 Q0A  C13  H14  single    0.970  0.020  1.090
 Q0A  C13  H15  single    0.970  0.020  1.090
 Q0A  C14  H16  single    0.930  0.020  1.080
 Q0A  C15  H17  single    0.930  0.020  1.080
 Q0A  C17  H19  single    0.970  0.020  1.090
 Q0A  C17  H20  single    0.970  0.020  1.090
 Q0A  C18  H21  single    0.970  0.020  1.090
 Q0A  C18  H22  single    0.970  0.020  1.090
 Q0A  C20  H23  single    0.930  0.020  1.080
 Q0A  C21  H24  single    0.930  0.020  1.080
 Q0A  C22  H25  single    0.930  0.020  1.080
 Q0A  N    H26  single    0.890  0.020  1.040
 Q0A  C25  H27  single    0.930  0.020  1.080
 Q0A  C24  H28  single    0.930  0.020  1.080
 Q0A  C23  H29  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
 Q0A  C    C1   C25  119.44  3.000
 Q0A  C25  C1   C2   119.39  3.000
 Q0A  C    C1   C2   121.15  3.000
 Q0A  N    C2   C14  120.72  3.000
 Q0A  C14  C2   C1   118.45  3.000
 Q0A  N    C2   C1   120.82  3.000
 Q0A  H2   C3   H1   108.14  3.000
 Q0A  H2   C3   N1   110.12  3.000
 Q0A  H1   C3   N1   110.35  3.000
 Q0A  H2   C3   C4   110.01  3.000
 Q0A  H1   C3   C4   108.88  3.000
 Q0A  N1   C3   C4   109.32  3.000
 Q0A  H3   O1   C    110.17  3.000
 Q0A  H5   C4   H4   107.42  3.000
 Q0A  H5   C4   N2   111.89  3.000
 Q0A  H4   C4   N2   109.59  3.000
 Q0A  H5   C4   C3   109.13  3.000
 Q0A  H4   C4   C3   108.06  3.000
 Q0A  N2   C4   C3   110.63  3.000
 Q0A  H7   C5   H6   106.13  3.000
 Q0A  H7   C5   N2   112.36  3.000
 Q0A  H6   C5   N2   107.57  3.000
 Q0A  H7   C5   C6   109.47  3.000
 Q0A  H6   C5   C6   108.96  3.000
 Q0A  N2   C5   C6   112.10  3.000
 Q0A  C11  C6   C7   118.58  3.000
 Q0A  C7   C6   C5   121.07  3.000
 Q0A  C11  C6   C5   120.34  3.000
 Q0A  H8   C7   C8   118.98  3.000
 Q0A  H8   C7   C6   119.74  3.000
 Q0A  C8   C7   C6   121.27  3.000
 Q0A  H9   C8   C9   120.58  3.000
 Q0A  H9   C8   C7   121.00  3.000
 Q0A  C9   C8   C7   118.42  3.000
 Q0A  F    C9   C10  118.95  3.000
 Q0A  C10  C9   C8   122.04  3.000
 Q0A  F    C9   C8   119.01  3.000
 Q0A  H10  C10  C11  120.98  3.000
 Q0A  H10  C10  C9   120.45  3.000
 Q0A  C11  C10  C9   118.57  3.000
 Q0A  H11  C11  C10  119.43  3.000
 Q0A  H11  C11  C6   119.45  3.000
 Q0A  C10  C11  C6   121.12  3.000
 Q0A  C17  S1   C16  102.70  3.000
 Q0A  H13  C12  H12  107.34  3.000
 Q0A  H13  C12  N2   109.11  3.000
 Q0A  H12  C12  N2   112.16  3.000
 Q0A  H13  C12  C13  108.17  3.000
 Q0A  H12  C12  C13  109.53  3.000
 Q0A  N2   C12  C13  110.40  3.000
 Q0A  H15  C13  H14  108.46  3.000
 Q0A  H15  C13  N1   110.10  3.000
 Q0A  H14  C13  N1   110.86  3.000
 Q0A  H15  C13  C12  109.52  3.000
 Q0A  H14  C13  C12  109.41  3.000
 Q0A  N1   C13  C12  108.47  3.000
 Q0A  H16  C14  C15  118.45  3.000
 Q0A  H16  C14  C2   120.33  3.000
 Q0A  C15  C14  C2   121.20  3.000
 Q0A  H17  C15  C16  120.90  3.000
 Q0A  H17  C15  C14  118.29  3.000
 Q0A  C16  C15  C14  120.80  3.000
 Q0A  S    N1   C13  122.80  3.000
 Q0A  S    N1   C3   118.00  3.000
 Q0A  C13  N1   C3   114.41  3.000
 Q0A  C25  C16  C15  118.44  3.000
 Q0A  C15  C16  S1   123.35  3.000
 Q0A  C25  C16  S1   118.15  3.000
 Q0A  C12  N2   C5   112.30  3.000
 Q0A  C12  N2   C4   110.52  3.000
 Q0A  C5   N2   C4   112.28  3.000
 Q0A  H20  C17  H19  108.59  3.000
 Q0A  H20  C17  C18  110.05  3.000
 Q0A  H19  C17  C18  110.64  3.000
 Q0A  H20  C17  S1   110.01  3.000
 Q0A  H19  C17  S1   108.80  3.000
 Q0A  C18  C17  S1   108.73  3.000
 Q0A  H22  C18  H21  107.10  3.000
 Q0A  H22  C18  C19  110.13  3.000
 Q0A  H21  C18  C19  110.09  3.000
 Q0A  H22  C18  C17  109.50  3.000
 Q0A  H21  C18  C17  109.69  3.000
 Q0A  C19  C18  C17  110.27  3.000
 Q0A  C24  C19  C20  118.61  3.000
 Q0A  C24  C19  C18  120.74  3.000
 Q0A  C20  C19  C18  120.62  3.000
 Q0A  H23  C20  C21  119.58  3.000
 Q0A  H23  C20  C19  119.63  3.000
 Q0A  C21  C20  C19  120.79  3.000
 Q0A  H24  C21  C22  120.10  3.000
 Q0A  H24  C21  C20  119.78  3.000
 Q0A  C22  C21  C20  120.13  3.000
 Q0A  H25  C22  C23  120.20  3.000
 Q0A  H25  C22  C21  120.24  3.000
 Q0A  C23  C22  C21  119.55  3.000
 Q0A  N    S    O3   109.63  3.000
 Q0A  N    S    N1   107.57  3.000
 Q0A  O3   S    N1   107.62  3.000
 Q0A  N    S    O2   102.78  3.000
 Q0A  O3   S    O2   119.28  3.000
 Q0A  N1   S    O2   109.41  3.000
 Q0A  H26  N    S    112.77  3.000
 Q0A  H26  N    C2   113.87  3.000
 Q0A  S    N    C2   124.02  3.000
 Q0A  H27  C25  C16  118.86  3.000
 Q0A  H27  C25  C1   119.44  3.000
 Q0A  C16  C25  C1   121.70  3.000
 Q0A  O    C    O1   122.26  3.000
 Q0A  O1   C    C1   113.50  3.000
 Q0A  O    C    C1   124.25  3.000
 Q0A  H28  C24  C23  119.63  3.000
 Q0A  H28  C24  C19  119.58  3.000
 Q0A  C23  C24  C19  120.79  3.000
 Q0A  H29  C23  C24  119.77  3.000
 Q0A  H29  C23  C22  120.10  3.000
 Q0A  C24  C23  C22  120.13  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
 Q0A  CONST_01  C15  C16  C25  C1      0.00   0.0  0
 Q0A  CONST_02  C15  C14  C2   C1      0.00   0.0  0
 Q0A  CONST_03  C16  C25  C1   C2      0.00   0.0  0
 Q0A  CONST_04  C16  C15  C14  C2      0.00   0.0  0
 Q0A  CONST_05  C9   C10  C11  C6      0.00   0.0  0
 Q0A  CONST_06  C9   C8   C7   C6      0.00   0.0  0
 Q0A  CONST_07  C10  C9   C8   C7      0.00   0.0  0
 Q0A  CONST_08  C10  C11  C6   C7      0.00   0.0  0
 Q0A  CONST_09  C11  C10  C9   C8      0.00   0.0  0
 Q0A  CONST_10  C11  C6   C7   C8      0.00   0.0  0
 Q0A  CONST_11  C25  C1   C2   C14     0.00   0.0  0
 Q0A  CONST_12  C25  C16  C15  C14     0.00   0.0  0
 Q0A  CONST_13  C22  C21  C20  C19     0.00   0.0  0
 Q0A  CONST_14  C22  C23  C24  C19     0.00   0.0  0
 Q0A  CONST_15  C23  C22  C21  C20     0.00   0.0  0
 Q0A  CONST_16  C23  C24  C19  C20     0.00   0.0  0
 Q0A  CONST_17  C24  C23  C22  C21     0.00   0.0  0
 Q0A  CONST_18  C24  C19  C20  C21     0.00   0.0  0
 Q0A  CONST_19  S1   C16  C25  C1    180.00   0.0  0
 Q0A  CONST_20  C10  C11  C6   C5    180.00   0.0  0
 Q0A  CONST_21  C8   C7   C6   C5    180.00   0.0  0
 Q0A  CONST_22  F    C9   C8   C7    180.00   0.0  0
 Q0A  CONST_23  F    C9   C10  C11   180.00   0.0  0
 Q0A  CONST_24  C14  C15  C16  S1    180.00   0.0  0
 Q0A  CONST_25  C    C1   C2   C14   180.00   0.0  0
 Q0A  CONST_26  N    C2   C14  C15   180.00   0.0  0
 Q0A  CONST_27  C    C1   C25  C16   180.00   0.0  0
 Q0A  CONST_28  C21  C20  C19  C18   180.00   0.0  0
 Q0A  CONST_29  C23  C24  C19  C18   180.00   0.0  0
 Q0A  CONST_30  C25  C1   C2   N     180.00   0.0  0
 Q0A  CONST_31  H16  C14  C2   C1    180.00   0.0  0
 Q0A  CONST_32  H27  C25  C1   C2    180.00   0.0  0
 Q0A  CONST_33  H17  C15  C14  C2    180.00   0.0  0
 Q0A  CONST_34  H10  C10  C11  C6    180.00   0.0  0
 Q0A  CONST_35  H9   C8   C7   C6    180.00   0.0  0
 Q0A  CONST_36  H11  C11  C6   C7    180.00   0.0  0
 Q0A  CONST_37  H8   C7   C8   C9    180.00   0.0  0
 Q0A  CONST_38  H24  C21  C20  C19   180.00   0.0  0
 Q0A  CONST_39  H29  C23  C24  C19   180.00   0.0  0
 Q0A  CONST_40  H25  C22  C21  C20   180.00   0.0  0
 Q0A  CONST_41  H28  C24  C19  C20   180.00   0.0  0
 Q0A  CONST_42  H23  C20  C21  C22   180.00   0.0  0
 Q0A  CONST_45  H26  N    C2   C1      0.00   0.0  0
 Q0A  CONST_46  H3   O1   C    C1    180.00   0.0  0
 Q0A  Var_01    C12  N2   C4   C3    -59.79  30.0  1
 Q0A  Var_02    C12  C13  N1   C3     55.02  30.0  1
 Q0A  Var_03    C13  C12  N2   C4     61.04  30.0  1
 Q0A  Var_04    C13  N1   C3   C4    -54.18  30.0  1
 Q0A  Var_05    N2   C12  C13  N1    -56.97  30.0  1
 Q0A  Var_06    N2   C4   C3   N1     54.88  30.0  1
 Q0A  Var_07    C6   C5   N2   C4    -69.03  30.0  1
 Q0A  Var_08    N2   C5   C6   C7    134.92  30.0  2
 Q0A  Var_09    O    C    C1   C2     -3.55  30.0  2
 Q0A  Var_10    N1   S    N    C2     46.44  30.0  2
 Q0A  Var_11    O3   S    N1   C3    167.42  30.0  3
 Q0A  Var_12    C20  C19  C18  C17   -90.29  30.0  2
 Q0A  Var_13    C25  C16  S1   C17   146.73  30.0  1
 Q0A  Var_14    C19  C18  C17  S1   -179.46  30.0  2
 Q0A  Var_15    C18  C17  S1   C16  -166.46  30.0  1

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
 Q0A  plan-1  C5   0.020
 Q0A  plan-1  C6   0.020
 Q0A  plan-1  C7   0.020
 Q0A  plan-1  C8   0.020
 Q0A  plan-1  C9   0.020
 Q0A  plan-1  C10  0.020
 Q0A  plan-1  C11  0.020
 Q0A  plan-1  F    0.020
 Q0A  plan-1  H8   0.020
 Q0A  plan-1  H9   0.020
 Q0A  plan-1  H10  0.020
 Q0A  plan-1  H11  0.020
 Q0A  plan-2  C18  0.020
 Q0A  plan-2  C19  0.020
 Q0A  plan-2  C20  0.020
 Q0A  plan-2  C21  0.020
 Q0A  plan-2  C22  0.020
 Q0A  plan-2  C24  0.020
 Q0A  plan-2  C23  0.020
 Q0A  plan-2  H23  0.020
 Q0A  plan-2  H24  0.020
 Q0A  plan-2  H25  0.020
 Q0A  plan-2  H28  0.020
 Q0A  plan-2  H29  0.020
 Q0A  plan-3  C1   0.020
 Q0A  plan-3  C2   0.020
 Q0A  plan-3  S1   0.020
 Q0A  plan-3  C14  0.020
 Q0A  plan-3  C15  0.020
 Q0A  plan-3  C16  0.020
 Q0A  plan-3  N    0.020
 Q0A  plan-3  C25  0.020
 Q0A  plan-3  C    0.020
 Q0A  plan-3  H16  0.020
 Q0A  plan-3  H17  0.020
 Q0A  plan-3  H27  0.020
 Q0A  plan-4  C2   0.020
 Q0A  plan-4  S    0.020
 Q0A  plan-4  N    0.020
 Q0A  plan-4  H26  0.020
 Q0A  plan-5  C1   0.020
 Q0A  plan-5  O1   0.020
 Q0A  plan-5  C    0.020
 Q0A  plan-5  O    0.020
 Q0A  plan-5  H3   0.020

