# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 22:58:10 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 1-(3-chlorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxidanylidene-pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(C)c1C2=C(C)N(C(=O)C(=C2)C(=O)NCc3ccc(cc3)[S](C)(=O)=O)c4cccc(Cl)c4
#
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
 WQQ  WQQ  1-(3-chlorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxidanylidene-pyridine-3-carboxamide  ligand  60  36  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WQQ
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
 WQQ  C36   C   CH3   0  -0.756   4.9685   3.1354  -2.3105
 WQQ  C31   C   CR5   0   0.431   5.4701   2.5870  -1.0312
 WQQ  O32   O   O     0  -0.344   6.6812   2.9549  -0.6128
 WQQ  N33   N   N     0  -0.181   6.9629   2.3579   0.5851
 WQQ  C34   C   CR5   0   0.257   5.9260   1.6338   0.8861
 WQQ  C35   C   CH3   0  -0.747   5.8641   0.8373   2.1382
 WQQ  C16   C   CR5   0  -0.226   4.9251   1.7364  -0.1241
 WQQ  C1    C   CR6   0  -0.105   3.5856   1.1390  -0.1323
 WQQ  C6    C   CR16  0  -0.139   2.4599   1.9635   0.0464
 WQQ  C2    C   CR6   0   0.364   3.3809  -0.2095  -0.3002
 WQQ  C15   C   CH3   0  -0.756   4.4895  -1.1742  -0.5490
 WQQ  N3    N   NR6   0  -0.656   2.1075  -0.6964  -0.2523
 WQQ  C7    C   CR6   0   0.249   1.8799  -2.1045  -0.4025
 WQQ  C12   C   CR16  0  -0.198   1.9285  -2.9129   0.7208
 WQQ  C11   C   CR6   0  -0.048   1.7194  -4.2737   0.5633
 WQQ  CL    CL  CL    0  -0.115   1.7812  -5.3000   1.9546
 WQQ  C10   C   CR16  0  -0.199   1.4627  -4.8250  -0.6825
 WQQ  C9    C   CR16  0  -0.270   1.4138  -3.9915  -1.7905
 WQQ  C8    C   CR16  0  -0.232   1.6202  -2.6267  -1.6584
 WQQ  C4    C   CR6   0   0.593   0.9571   0.0727  -0.0549
 WQQ  O14   O   O     0  -0.495  -0.1300  -0.4985  -0.0108
 WQQ  C5    C   CR6   0  -0.299   1.1810   1.4863   0.0785
 WQQ  C17   C   C     0   0.576   0.0748   2.4717   0.2731
 WQQ  O19   O   O     0  -0.502   0.3156   3.6716   0.3570
 WQQ  N18   N   NH1   0  -0.675  -1.1679   1.9810   0.3525
 WQQ  C20   C   CH2   0  -0.314  -2.3107   2.8371   0.5880
 WQQ  C21   C   CR6   0   0.065  -3.5791   2.0529   0.3984
 WQQ  C22   C   CR16  0  -0.281  -4.3155   1.6222   1.4962
 WQQ  C23   C   CR16  0  -0.214  -5.4817   0.8915   1.3264
 WQQ  C24   C   CR6   0  -0.213  -5.9049   0.5934   0.0399
 WQQ  S27   S   S     0   1.215  -7.4097  -0.3184  -0.1905
 WQQ  C30   C   CH3   0  -0.791  -8.6590   0.9448  -0.2589
 WQQ  O29   O   OS    0  -0.668  -7.3511  -0.9811  -1.4916
 WQQ  O28   O   OS    0  -0.668  -7.6427  -1.1299   1.0024
 WQQ  C25   C   CR16  0  -0.217  -5.1811   1.0042  -1.0720
 WQQ  C26   C   CR16  0  -0.268  -4.0186   1.7323  -0.8842
 WQQ  H361  H   HCH3  0   0.274   5.7060   3.0222  -3.1053
 WQQ  H362  H   HCH3  0   0.263   4.0623   2.6113  -2.6062
 WQQ  H363  H   HCH3  0   0.274   4.7326   4.1967  -2.2209
 WQQ  H351  H   HCH3  0   0.259   4.9253   1.0180   2.6610
 WQQ  H352  H   HCH3  0   0.260   5.9186  -0.2314   1.9265
 WQQ  H353  H   HCH3  0   0.266   6.6866   1.0889   2.8047
 WQQ  H6    H   HCR6  0   0.273   2.6164   3.0281   0.1680
 WQQ  H151  H   HCH3  0   0.283   4.5937  -1.8886   0.2690
 WQQ  H152  H   HCH3  0   0.289   4.3179  -1.7500  -1.4586
 WQQ  H153  H   HCH3  0   0.282   5.4312  -0.6451  -0.6616
 WQQ  H12   H   HCR6  0   0.296   2.1292  -2.4904   1.6963
 WQQ  H8    H   HCR6  0   0.281   1.5844  -1.9755  -2.5216
 WQQ  H10   H   HCR6  0   0.289   1.3045  -5.8891  -0.7901
 WQQ  H9    H   HCR6  0   0.280   1.2124  -4.4134  -2.7655
 WQQ  H18   H   HNH1  0   0.417  -1.2834   0.9755   0.3172
 WQQ  H201  H   HCH2  0   0.260  -2.2785   3.2581   1.5968
 WQQ  H202  H   HCH2  0   0.263  -2.2900   3.6784  -0.1083
 WQQ  H22   H   HCR6  0   0.272  -3.9775   1.8568   2.4975
 WQQ  H26   H   HCR6  0   0.272  -3.4515   2.0587  -1.7470
 WQQ  H23   H   HCR6  0   0.286  -6.0424   0.5630   2.1910
 WQQ  H25   H   HCR6  0   0.286  -5.5142   0.7669  -2.0733
 WQQ  H301  H   HCH3  0   0.296  -8.4605   1.6063  -1.0989
 WQQ  H302  H   HCH3  0   0.311  -9.6186   0.4462  -0.3935
 WQQ  H303  H   HCH3  0   0.296  -8.6570   1.5041   0.6738

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
 WQQ  C36  C31   single    1.480  0.020  1.480
 WQQ  C31  O32   aromatic  1.333  0.020  1.333
 WQQ  C31  C16   aromatic  1.358  0.020  1.358
 WQQ  O32  N33   aromatic  1.368  0.020  1.368
 WQQ  N33  C34   aromatic  1.300  0.020  1.300
 WQQ  C34  C35   single    1.485  0.020  1.485
 WQQ  C34  C16   aromatic  1.426  0.020  1.426
 WQQ  C16  C1    single    1.467  0.020  1.467
 WQQ  C1   C6    single    1.407  0.020  1.407
 WQQ  C1   C2    double    1.374  0.020  1.374
 WQQ  C6   C5    double    1.365  0.020  1.365
 WQQ  C2   C15   single    1.490  0.020  1.490
 WQQ  C2   N3    single    1.364  0.020  1.364
 WQQ  N3   C7    single    1.434  0.020  1.434
 WQQ  N3   C4    single    1.398  0.020  1.398
 WQQ  C7   C12   aromatic  1.385  0.020  1.385
 WQQ  C7   C8    aromatic  1.385  0.020  1.385
 WQQ  C12  C11   aromatic  1.386  0.020  1.386
 WQQ  C11  CL    single    1.730  0.020  1.730
 WQQ  C11  C10   aromatic  1.386  0.020  1.386
 WQQ  C10  C9    aromatic  1.387  0.020  1.387
 WQQ  C9   C8    aromatic  1.387  0.020  1.387
 WQQ  C4   O14   double    1.229  0.020  1.229
 WQQ  C4   C5    single    1.437  0.020  1.437
 WQQ  C5   C17   single    1.494  0.020  1.494
 WQQ  C17  O19   double    1.227  0.020  1.227
 WQQ  C17  N18   single    1.338  0.020  1.338
 WQQ  N18  C20   single    1.447  0.020  1.447
 WQQ  C20  C21   single    1.503  0.020  1.503
 WQQ  C21  C22   aromatic  1.390  0.020  1.390
 WQQ  C21  C26   aromatic  1.393  0.020  1.393
 WQQ  C22  C23   aromatic  1.387  0.020  1.387
 WQQ  C23  C24   aromatic  1.387  0.020  1.387
 WQQ  C24  S27   single    1.775  0.020  1.775
 WQQ  C24  C25   aromatic  1.389  0.020  1.389
 WQQ  S27  C30   single    1.778  0.020  1.778
 WQQ  S27  O29   double    1.461  0.020  1.461
 WQQ  S27  O28   double    1.461  0.020  1.461
 WQQ  C25  C26   aromatic  1.385  0.020  1.385
 WQQ  C36  H361  single    0.970  0.020  1.090
 WQQ  C36  H362  single    0.970  0.020  1.090
 WQQ  C36  H363  single    0.970  0.020  1.090
 WQQ  C35  H351  single    0.970  0.020  1.090
 WQQ  C35  H352  single    0.970  0.020  1.090
 WQQ  C35  H353  single    0.970  0.020  1.090
 WQQ  C6   H6    single    0.930  0.020  1.080
 WQQ  C15  H151  single    0.970  0.020  1.090
 WQQ  C15  H152  single    0.970  0.020  1.090
 WQQ  C15  H153  single    0.970  0.020  1.090
 WQQ  C12  H12   single    0.930  0.020  1.080
 WQQ  C8   H8    single    0.930  0.020  1.080
 WQQ  C10  H10   single    0.930  0.020  1.080
 WQQ  C9   H9    single    0.930  0.020  1.080
 WQQ  N18  H18   single    0.860  0.020  1.020
 WQQ  C20  H201  single    0.970  0.020  1.090
 WQQ  C20  H202  single    0.970  0.020  1.090
 WQQ  C22  H22   single    0.930  0.020  1.080
 WQQ  C26  H26   single    0.930  0.020  1.080
 WQQ  C23  H23   single    0.930  0.020  1.080
 WQQ  C25  H25   single    0.930  0.020  1.080
 WQQ  C30  H301  single    0.970  0.020  1.090
 WQQ  C30  H302  single    0.970  0.020  1.090
 WQQ  C30  H303  single    0.970  0.020  1.090

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
 WQQ  H363  C36  H362  108.11  3.000
 WQQ  H363  C36  H361  107.89  3.000
 WQQ  H362  C36  H361  108.39  3.000
 WQQ  H363  C36  C31   111.28  3.000
 WQQ  H362  C36  C31   109.81  3.000
 WQQ  H361  C36  C31   111.26  3.000
 WQQ  C16   C31  O32   109.14  3.000
 WQQ  C16   C31  C36   132.37  3.000
 WQQ  O32   C31  C36   118.49  3.000
 WQQ  N33   O32  C31   109.98  3.000
 WQQ  C34   N33  O32   106.35  3.000
 WQQ  C16   C34  C35   127.35  3.000
 WQQ  C16   C34  N33   110.85  3.000
 WQQ  C35   C34  N33   121.81  3.000
 WQQ  H353  C35  H352  107.92  3.000
 WQQ  H353  C35  H351  108.60  3.000
 WQQ  H352  C35  H351  107.38  3.000
 WQQ  H353  C35  C34   111.15  3.000
 WQQ  H352  C35  C34   111.08  3.000
 WQQ  H351  C35  C34   110.57  3.000
 WQQ  C1    C16  C34   128.01  3.000
 WQQ  C1    C16  C31   128.17  3.000
 WQQ  C34   C16  C31   103.69  3.000
 WQQ  C2    C1   C6    118.13  3.000
 WQQ  C2    C1   C16   122.44  3.000
 WQQ  C6    C1   C16   119.42  3.000
 WQQ  H6    C6   C5    118.44  3.000
 WQQ  H6    C6   C1    118.35  3.000
 WQQ  C5    C6   C1    123.20  3.000
 WQQ  N3    C2   C15   117.98  3.000
 WQQ  N3    C2   C1    119.01  3.000
 WQQ  C15   C2   C1    123.01  3.000
 WQQ  H153  C15  H152  107.89  3.000
 WQQ  H153  C15  H151  108.30  3.000
 WQQ  H152  C15  H151  107.14  3.000
 WQQ  H153  C15  C2    110.30  3.000
 WQQ  H152  C15  C2    111.35  3.000
 WQQ  H151  C15  C2    111.70  3.000
 WQQ  C4    N3   C7    115.11  3.000
 WQQ  C4    N3   C2    125.22  3.000
 WQQ  C7    N3   C2    119.66  3.000
 WQQ  C8    C7   C12   121.48  3.000
 WQQ  C8    C7   N3    119.67  3.000
 WQQ  C12   C7   N3    118.86  3.000
 WQQ  H12   C12  C11   120.93  3.000
 WQQ  H12   C12  C7    120.66  3.000
 WQQ  C11   C12  C7    118.41  3.000
 WQQ  C10   C11  CL    119.57  3.000
 WQQ  C10   C11  C12   121.37  3.000
 WQQ  CL    C11  C12   119.06  3.000
 WQQ  H10   C10  C9    120.44  3.000
 WQQ  H10   C10  C11   120.52  3.000
 WQQ  C9    C10  C11   119.04  3.000
 WQQ  H9    C9   C8    119.85  3.000
 WQQ  H9    C9   C10   119.50  3.000
 WQQ  C8    C9   C10   120.66  3.000
 WQQ  H8    C8   C9    120.76  3.000
 WQQ  H8    C8   C7    120.19  3.000
 WQQ  C9    C8   C7    119.05  3.000
 WQQ  C5    C4   O14   126.27  3.000
 WQQ  C5    C4   N3    115.22  3.000
 WQQ  O14   C4   N3    118.52  3.000
 WQQ  C17   C5   C4    123.05  3.000
 WQQ  C17   C5   C6    117.77  3.000
 WQQ  C4    C5   C6    119.17  3.000
 WQQ  N18   C17  O19   122.47  3.000
 WQQ  N18   C17  C5    116.96  3.000
 WQQ  O19   C17  C5    120.57  3.000
 WQQ  H18   N18  C20   120.20  3.000
 WQQ  H18   N18  C17   117.89  3.000
 WQQ  C20   N18  C17   121.73  3.000
 WQQ  H202  C20  H201  106.92  3.000
 WQQ  H202  C20  C21   109.73  3.000
 WQQ  H201  C20  C21   110.00  3.000
 WQQ  H202  C20  N18   109.69  3.000
 WQQ  H201  C20  N18   110.77  3.000
 WQQ  C21   C20  N18   109.70  3.000
 WQQ  C26   C21  C22   119.25  3.000
 WQQ  C26   C21  C20   120.15  3.000
 WQQ  C22   C21  C20   120.59  3.000
 WQQ  H22   C22  C23   119.34  3.000
 WQQ  H22   C22  C21   119.86  3.000
 WQQ  C23   C22  C21   120.79  3.000
 WQQ  H23   C23  C24   121.21  3.000
 WQQ  H23   C23  C22   119.87  3.000
 WQQ  C24   C23  C22   118.92  3.000
 WQQ  C25   C24  S27   119.34  3.000
 WQQ  C25   C24  C23   121.34  3.000
 WQQ  S27   C24  C23   119.32  3.000
 WQQ  O28   S27  O29   118.77  3.000
 WQQ  O28   S27  C30   108.29  3.000
 WQQ  O29   S27  C30   108.43  3.000
 WQQ  O28   S27  C24   108.34  3.000
 WQQ  O29   S27  C24   108.34  3.000
 WQQ  C30   S27  C24   103.64  3.000
 WQQ  H303  C30  H302  110.05  3.000
 WQQ  H303  C30  H301  110.44  3.000
 WQQ  H302  C30  H301  110.10  3.000
 WQQ  H303  C30  S27   109.33  3.000
 WQQ  H302  C30  S27   107.37  3.000
 WQQ  H301  C30  S27   109.49  3.000
 WQQ  H25   C25  C26   119.97  3.000
 WQQ  H25   C25  C24   121.05  3.000
 WQQ  C26   C25  C24   118.98  3.000
 WQQ  H26   C26  C25   119.35  3.000
 WQQ  H26   C26  C21   119.93  3.000
 WQQ  C25   C26  C21   120.72  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
 WQQ  CONST_01  C34   N33  O32  C31    0.00   0.0  0
 WQQ  CONST_02  N33   C34  C16  C31    0.00   0.0  0
 WQQ  CONST_03  C34   C16  C31  O32    0.00   0.0  0
 WQQ  CONST_04  C16   C34  N33  O32    0.00   0.0  0
 WQQ  CONST_05  C16   C31  O32  N33    0.00   0.0  0
 WQQ  CONST_06  C10   C11  C12  C7     0.00   0.0  0
 WQQ  CONST_07  C10   C9   C8   C7     0.00   0.0  0
 WQQ  CONST_08  C9    C8   C7   C12    0.00   0.0  0
 WQQ  CONST_09  C9    C10  C11  C12    0.00   0.0  0
 WQQ  CONST_10  C8    C7   C12  C11    0.00   0.0  0
 WQQ  CONST_11  C8    C9   C10  C11    0.00   0.0  0
 WQQ  CONST_12  C24   C23  C22  C21    0.00   0.0  0
 WQQ  CONST_13  C24   C25  C26  C21    0.00   0.0  0
 WQQ  CONST_14  C25   C26  C21  C22    0.00   0.0  0
 WQQ  CONST_15  C25   C24  C23  C22    0.00   0.0  0
 WQQ  CONST_16  C26   C21  C22  C23    0.00   0.0  0
 WQQ  CONST_17  C26   C25  C24  C23    0.00   0.0  0
 WQQ  CONST_18  C1    C16  C31  O32  180.00   0.0  0
 WQQ  CONST_19  C1    C16  C34  N33  180.00   0.0  0
 WQQ  CONST_20  C11   C12  C7   N3   180.00   0.0  0
 WQQ  CONST_21  C9    C8   C7   N3   180.00   0.0  0
 WQQ  CONST_22  C5    C4   N3   C2     0.00   0.0  0
 WQQ  CONST_23  C5    C4   N3   C7   180.00   0.0  0
 WQQ  CONST_24  N33   O32  C31  C36  180.00   0.0  0
 WQQ  CONST_25  C34   C16  C31  C36  180.00   0.0  0
 WQQ  CONST_26  C1    C16  C31  C36    0.00   0.0  0
 WQQ  CONST_27  C35   C34  C16  C31  180.00   0.0  0
 WQQ  CONST_28  C35   C34  N33  O32  180.00   0.0  0
 WQQ  CONST_29  C1    C16  C34  C35    0.00   0.0  0
 WQQ  CONST_30  CL    C11  C12  C7   180.00   0.0  0
 WQQ  CONST_31  C9    C10  C11  CL   180.00   0.0  0
 WQQ  CONST_32  C23   C22  C21  C20  180.00   0.0  0
 WQQ  CONST_33  C25   C26  C21  C20  180.00   0.0  0
 WQQ  CONST_34  S27   C24  C23  C22  180.00   0.0  0
 WQQ  CONST_35  C26   C25  C24  S27  180.00   0.0  0
 WQQ  CONST_36  O14   C4   N3   C2   180.00   0.0  0
 WQQ  CONST_37  O14   C4   N3   C7     0.00   0.0  0
 WQQ  CONST_38  H12   C12  C7   N3     0.00   0.0  0
 WQQ  CONST_39  H8    C8   C7   N3     0.00   0.0  0
 WQQ  CONST_40  H9    C9   C8   C7   180.00   0.0  0
 WQQ  CONST_41  H10   C10  C11  C12  180.00   0.0  0
 WQQ  CONST_42  H23   C23  C22  C21  180.00   0.0  0
 WQQ  CONST_43  H25   C25  C26  C21  180.00   0.0  0
 WQQ  CONST_44  H26   C26  C21  C22  180.00   0.0  0
 WQQ  CONST_45  H22   C22  C23  C24  180.00   0.0  0
 WQQ  CONST_46  C20   N18  C17  C5   180.00   0.0  0
 WQQ  CONST_47  H18   N18  C17  C5     0.00   0.0  0
 WQQ  CONST_48  C20   N18  C17  O19    0.00   0.0  0
 WQQ  Var_01    C6    C1   C16  C31  -67.25  30.0  2
 WQQ  Var_02    C12   C7   N3   C2    87.39  30.0  2
 WQQ  Var_03    O19   C17  C5   C6     2.28  30.0  2
 WQQ  Var_04    C22   C21  C20  N18  103.70  30.0  2
 WQQ  Var_05    C30   S27  C24  C23   88.78  30.0  2
 WQQ  Var_06    H361  C36  C31  O32   49.66  30.0  2
 WQQ  Var_07    H351  C35  C34  N33  130.87  30.0  2
 WQQ  Var_08    H151  C15  C2   C1   115.49  30.0  3
 WQQ  Var_09    C21   C20  N18  C17  170.56  30.0  3
 WQQ  Var_10    H301  C30  S27  C24   60.88  30.0  3

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
 WQQ  plan-1  C36  0.020
 WQQ  plan-1  C31  0.020
 WQQ  plan-1  O32  0.020
 WQQ  plan-1  N33  0.020
 WQQ  plan-1  C34  0.020
 WQQ  plan-1  C35  0.020
 WQQ  plan-1  C16  0.020
 WQQ  plan-1  C1   0.020
 WQQ  plan-2  C16  0.020
 WQQ  plan-2  C1   0.020
 WQQ  plan-2  C6   0.020
 WQQ  plan-2  C2   0.020
 WQQ  plan-2  C15  0.020
 WQQ  plan-2  N3   0.020
 WQQ  plan-2  C7   0.020
 WQQ  plan-2  C4   0.020
 WQQ  plan-2  O14  0.020
 WQQ  plan-2  C5   0.020
 WQQ  plan-2  C17  0.020
 WQQ  plan-2  H6   0.020
 WQQ  plan-3  N3   0.020
 WQQ  plan-3  C7   0.020
 WQQ  plan-3  C12  0.020
 WQQ  plan-3  C11  0.020
 WQQ  plan-3  CL   0.020
 WQQ  plan-3  C10  0.020
 WQQ  plan-3  C9   0.020
 WQQ  plan-3  C8   0.020
 WQQ  plan-3  H12  0.020
 WQQ  plan-3  H8   0.020
 WQQ  plan-3  H10  0.020
 WQQ  plan-3  H9   0.020
 WQQ  plan-4  C20  0.020
 WQQ  plan-4  C21  0.020
 WQQ  plan-4  C22  0.020
 WQQ  plan-4  C23  0.020
 WQQ  plan-4  C24  0.020
 WQQ  plan-4  S27  0.020
 WQQ  plan-4  C25  0.020
 WQQ  plan-4  C26  0.020
 WQQ  plan-4  H22  0.020
 WQQ  plan-4  H26  0.020
 WQQ  plan-4  H23  0.020
 WQQ  plan-4  H25  0.020
 WQQ  plan-5  C5   0.020
 WQQ  plan-5  C17  0.020
 WQQ  plan-5  O19  0.020
 WQQ  plan-5  N18  0.020
 WQQ  plan-5  C20  0.020
 WQQ  plan-5  H18  0.020

