# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 18:54:13 2021
#   Inital geometry file: a 147 line input string
#   Ligand name: N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(SC)nc3c4ccc(F)cc4)c1
#
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
 QQJ  QQJ  N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide  ligand  58  34  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QQJ
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
 QQJ  C06  C  CR6   0   0.515  -16.8122  -7.7903  57.3653
 QQJ  C01  C  CR16  0  -0.297  -17.9168  -5.7495  56.8347
 QQJ  C03  C  CR16  0  -0.396  -17.4893  -6.6622  57.7865
 QQJ  C16  C  CR5   0   0.217  -18.9403  -4.3842  52.5844
 QQJ  C13  C  CR6   0   0.008  -17.6604  -5.9486  55.4776
 QQJ  C11  C  CR16  0  -0.281  -16.9856  -7.1077  55.0919
 QQJ  C09  C  CR16  0  -0.400  -16.5559  -8.0336  56.0298
 QQJ  C14  C  CR5   0   0.082  -18.1170  -5.0003  54.4582
 QQJ  C15  C  CR5   0   0.326  -18.2130  -3.6216  54.5091
 QQJ  C18  C  CH3   0  -0.774  -18.3978  -3.4792  50.0435
 QQJ  C19  C  CR6   0   0.480  -18.1679  -0.4763  56.5322
 QQJ  C20  C  CR16  0  -0.457  -18.5853  -1.4689  55.6338
 QQJ  C21  C  CR6   0   0.137  -17.8291  -2.6207  55.4990
 QQJ  C22  C  CR16  0  -0.417  -16.6923  -2.7681  56.3023
 QQJ  C23  C  CR16  0  -0.056  -16.4060  -1.7596  57.1998
 QQJ  C24  C  CR16  0  -0.324  -21.7254   2.1493  54.0237
 QQJ  C25  C  CR16  0  -0.382  -21.8697   2.3616  55.3891
 QQJ  C26  C  CR6   0   0.327  -20.9251   1.8789  56.2862
 QQJ  C27  C  CR6   0   0.258  -19.7905   1.2167  55.7886
 QQJ  C28  C  CR6   0   0.347  -20.6034   1.4993  53.5303
 QQJ  C29  C  CH3   0  -0.436  -22.1175   2.6636  58.1793
 QQJ  C30  C  CR16  0  -0.347  -19.6175   1.0859  54.4186
 QQJ  C32  C  CH2   0  -0.566  -19.9755   0.2430  50.0288
 QQJ  C33  C  CH3   0  -0.666  -18.5924   0.5744  49.4689
 QQJ  F34  F  F     0  -0.315  -16.3968  -8.6805  58.2807
 QQJ  N02  N  NR15  0  -0.654  -18.7651  -3.2634  53.3109
 QQJ  N04  N  N     0  -0.424  -18.5630  -5.4479  53.2500
 QQJ  N07  N  N     0  -0.461  -17.1072  -0.6364  57.3189
 QQJ  N12  N  NH1   0  -0.731  -20.4761   1.2990  52.1438
 QQJ  O08  O  O     0  -0.490  -19.4477  -0.7213  52.1497
 QQJ  S17  S  S2    0   0.024  -19.6500  -4.3954  50.9879
 QQJ  H1   H  HCR6  0   0.266  -18.4676  -4.8780  57.1627
 QQJ  H2   H  HCR6  0   0.281  -17.6913  -6.5009  58.8372
 QQJ  H3   H  HCR6  0   0.261  -16.7872  -7.2894  54.0440
 QQJ  H4   H  HCR6  0   0.280  -16.0290  -8.9281  55.7245
 QQJ  H5   H  HCH3  0   0.283  -18.7365  -3.4761  49.0090
 QQJ  H6   H  HCH3  0   0.273  -18.3217  -2.4528  50.3927
 QQJ  H7   H  HCH3  0   0.279  -17.4314  -3.9740  50.0980
 QQJ  H8   H  HCR6  0   0.286  -19.4930  -1.3446  55.0610
 QQJ  H9   H  HCR6  0   0.263  -16.0447  -3.6291  56.2242
 QQJ  H10  H  HCR6  0   0.263  -15.5452  -1.8505  57.8533
 QQJ  H11  H  HCR6  0   0.272  -22.5000   2.4937  53.3500
 QQJ  H12  H  HCR6  0   0.287  -22.7553   2.8742  55.7382
 QQJ  H13  H  HCH3  0   0.262  -21.9836   2.6451  59.2578
 QQJ  H14  H  HCH3  0   0.231  -22.1759   3.7036  57.8478
 QQJ  H15  H  HCH3  0   0.230  -23.0562   2.1608  57.9324
 QQJ  H16  H  HCR6  0   0.292  -18.7044   0.6428  54.0528
 QQJ  H17  H  HCH2  0   0.260  -20.7062   0.9646  49.6595
 QQJ  H18  H  HCH2  0   0.268  -20.2915  -0.7428  49.6834
 QQJ  H19  H  HCH3  0   0.247  -18.6140   0.5525  48.3804
 QQJ  H20  H  HCH3  0   0.237  -18.2686   1.5688  49.7766
 QQJ  H21  H  HCH3  0   0.235  -17.8428  -0.1434  49.8020
 QQJ  H22  H  HNR5  0   0.447  -18.9654  -2.3178  52.9863
 QQJ  H24  H  HNH1  0   0.392  -18.5846   1.2607  57.4785
 QQJ  H25  H  HNH1  0   0.415  -20.9336   1.9757  51.5524
 QQJ  N10  N  NH1   0  -0.750  -18.8439   0.7063  56.6769
 QQJ  O05  O  O2    0  -0.466  -21.0014   1.9954  57.6245
 QQJ  C31  C  C     0   0.556  -19.9509   0.2123  51.5371

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
 QQJ  C33  C32  single    1.529  0.020  1.529
 QQJ  C32  C31  single    1.509  0.020  1.509
 QQJ  C18  S17  single    1.816  0.020  1.816
 QQJ  S17  C16  single    1.747  0.020  1.747
 QQJ  C31  O08  double    1.225  0.020  1.225
 QQJ  C31  N12  single    1.351  0.020  1.351
 QQJ  N12  C28  single    1.407  0.020  1.407
 QQJ  C16  N04  aromatic  1.310  0.020  1.310
 QQJ  C16  N02  aromatic  1.347  0.020  1.347
 QQJ  N04  C14  aromatic  1.363  0.020  1.363
 QQJ  N02  C15  aromatic  1.367  0.020  1.367
 QQJ  C28  C24  aromatic  1.387  0.020  1.387
 QQJ  C28  C30  aromatic  1.390  0.020  1.390
 QQJ  C24  C25  aromatic  1.389  0.020  1.389
 QQJ  C14  C15  aromatic  1.383  0.020  1.383
 QQJ  C14  C13  single    1.465  0.020  1.465
 QQJ  C30  C27  aromatic  1.387  0.020  1.387
 QQJ  C15  C21  single    1.459  0.020  1.459
 QQJ  C11  C13  aromatic  1.396  0.020  1.396
 QQJ  C11  C09  aromatic  1.386  0.020  1.386
 QQJ  C13  C01  aromatic  1.395  0.020  1.395
 QQJ  C25  C26  aromatic  1.389  0.020  1.389
 QQJ  C21  C20  aromatic  1.384  0.020  1.384
 QQJ  C21  C22  aromatic  1.400  0.020  1.400
 QQJ  C20  C19  aromatic  1.402  0.020  1.402
 QQJ  C27  C26  aromatic  1.405  0.020  1.405
 QQJ  C27  N10  single    1.395  0.020  1.395
 QQJ  C09  C06  aromatic  1.381  0.020  1.381
 QQJ  C26  O05  single    1.346  0.020  1.346
 QQJ  C22  C23  aromatic  1.380  0.020  1.380
 QQJ  C19  N10  single    1.370  0.020  1.370
 QQJ  C19  N07  aromatic  1.330  0.020  1.330
 QQJ  C01  C03  aromatic  1.386  0.020  1.386
 QQJ  C06  C03  aromatic  1.381  0.020  1.381
 QQJ  C06  F34  single    1.343  0.020  1.343
 QQJ  C23  N07  aromatic  1.329  0.020  1.329
 QQJ  O05  C29  single    1.414  0.020  1.414
 QQJ  C01  H1   single    0.930  0.020  1.080
 QQJ  C03  H2   single    0.930  0.020  1.080
 QQJ  C11  H3   single    0.930  0.020  1.080
 QQJ  C09  H4   single    0.930  0.020  1.080
 QQJ  C18  H5   single    0.970  0.020  1.090
 QQJ  C18  H6   single    0.970  0.020  1.090
 QQJ  C18  H7   single    0.970  0.020  1.090
 QQJ  C20  H8   single    0.930  0.020  1.080
 QQJ  C22  H9   single    0.930  0.020  1.080
 QQJ  C23  H10  single    0.930  0.020  1.080
 QQJ  C24  H11  single    0.930  0.020  1.080
 QQJ  C25  H12  single    0.930  0.020  1.080
 QQJ  C29  H13  single    0.970  0.020  1.090
 QQJ  C29  H14  single    0.970  0.020  1.090
 QQJ  C29  H15  single    0.970  0.020  1.090
 QQJ  C30  H16  single    0.930  0.020  1.080
 QQJ  C32  H17  single    0.970  0.020  1.090
 QQJ  C32  H18  single    0.970  0.020  1.090
 QQJ  C33  H19  single    0.970  0.020  1.090
 QQJ  C33  H20  single    0.970  0.020  1.090
 QQJ  C33  H21  single    0.970  0.020  1.090
 QQJ  N02  H22  single    0.860  0.020  1.020
 QQJ  N10  H24  single    0.860  0.020  1.020
 QQJ  N12  H25  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
 QQJ  F34  C06  C09  119.00  3.000
 QQJ  F34  C06  C03  119.02  3.000
 QQJ  C09  C06  C03  121.97  3.000
 QQJ  H1   C01  C13  120.22  3.000
 QQJ  H1   C01  C03  118.63  3.000
 QQJ  C13  C01  C03  121.14  3.000
 QQJ  H2   C03  C01  120.73  3.000
 QQJ  H2   C03  C06  120.62  3.000
 QQJ  C01  C03  C06  118.65  3.000
 QQJ  S17  C16  N04  125.16  3.000
 QQJ  N04  C16  N02  111.35  3.000
 QQJ  S17  C16  N02  123.43  3.000
 QQJ  C14  C13  C11  119.73  3.000
 QQJ  C11  C13  C01  118.43  3.000
 QQJ  C14  C13  C01  121.80  3.000
 QQJ  H3   C11  C09  119.10  3.000
 QQJ  H3   C11  C13  119.72  3.000
 QQJ  C09  C11  C13  121.17  3.000
 QQJ  H4   C09  C11  120.81  3.000
 QQJ  H4   C09  C06  120.58  3.000
 QQJ  C11  C09  C06  118.62  3.000
 QQJ  N04  C14  C15  109.71  3.000
 QQJ  C15  C14  C13  129.88  3.000
 QQJ  N04  C14  C13  120.39  3.000
 QQJ  N02  C15  C21  121.41  3.000
 QQJ  C21  C15  C14  133.67  3.000
 QQJ  N02  C15  C14  104.89  3.000
 QQJ  H7   C18  H6   110.58  3.000
 QQJ  H7   C18  H5   109.00  3.000
 QQJ  H6   C18  H5   108.93  3.000
 QQJ  H7   C18  S17  110.93  3.000
 QQJ  H6   C18  S17  110.95  3.000
 QQJ  H5   C18  S17  106.32  3.000
 QQJ  N10  C19  N07  115.78  3.000
 QQJ  N07  C19  C20  122.08  3.000
 QQJ  N10  C19  C20  122.13  3.000
 QQJ  H8   C20  C21  120.20  3.000
 QQJ  H8   C20  C19  120.55  3.000
 QQJ  C21  C20  C19  119.25  3.000
 QQJ  C22  C21  C20  118.38  3.000
 QQJ  C22  C21  C15  122.06  3.000
 QQJ  C20  C21  C15  119.53  3.000
 QQJ  H9   C22  C23  120.34  3.000
 QQJ  H9   C22  C21  121.96  3.000
 QQJ  C23  C22  C21  117.70  3.000
 QQJ  H10  C23  N07  115.81  3.000
 QQJ  H10  C23  C22  119.69  3.000
 QQJ  N07  C23  C22  124.49  3.000
 QQJ  H11  C24  C28  120.41  3.000
 QQJ  H11  C24  C25  119.25  3.000
 QQJ  C28  C24  C25  120.34  3.000
 QQJ  H12  C25  C26  120.88  3.000
 QQJ  H12  C25  C24  118.35  3.000
 QQJ  C26  C25  C24  120.72  3.000
 QQJ  O05  C26  C27  116.04  3.000
 QQJ  O05  C26  C25  125.00  3.000
 QQJ  C27  C26  C25  118.96  3.000
 QQJ  N10  C27  C30  120.66  3.000
 QQJ  N10  C27  C26  119.67  3.000
 QQJ  C30  C27  C26  119.67  3.000
 QQJ  N12  C28  C30  121.56  3.000
 QQJ  C30  C28  C24  119.06  3.000
 QQJ  N12  C28  C24  119.37  3.000
 QQJ  H15  C29  H14  108.86  3.000
 QQJ  H15  C29  H13  108.79  3.000
 QQJ  H14  C29  H13  108.88  3.000
 QQJ  H15  C29  O05  111.82  3.000
 QQJ  H14  C29  O05  111.88  3.000
 QQJ  H13  C29  O05  106.50  3.000
 QQJ  H16  C30  C28  120.39  3.000
 QQJ  H16  C30  C27  118.63  3.000
 QQJ  C28  C30  C27  120.98  3.000
 QQJ  H18  C32  H17  107.24  3.000
 QQJ  H18  C32  C33  109.99  3.000
 QQJ  H17  C32  C33  109.79  3.000
 QQJ  H18  C32  C31  107.62  3.000
 QQJ  H17  C32  C31  111.26  3.000
 QQJ  C33  C32  C31  110.84  3.000
 QQJ  H21  C33  H20  108.08  3.000
 QQJ  H21  C33  H19  107.81  3.000
 QQJ  H20  C33  H19  107.84  3.000
 QQJ  H21  C33  C32  111.56  3.000
 QQJ  H20  C33  C32  111.30  3.000
 QQJ  H19  C33  C32  110.11  3.000
 QQJ  H22  N02  C15  126.97  3.000
 QQJ  H22  N02  C16  125.06  3.000
 QQJ  C15  N02  C16  107.89  3.000
 QQJ  C14  N04  C16  106.13  3.000
 QQJ  C23  N07  C19  117.99  3.000
 QQJ  H25  N12  C31  116.92  3.000
 QQJ  H25  N12  C28  116.20  3.000
 QQJ  C31  N12  C28  126.33  3.000
 QQJ  C18  S17  C16  101.06  3.000
 QQJ  H24  N10  C27  118.66  3.000
 QQJ  H24  N10  C19  115.57  3.000
 QQJ  C27  N10  C19  125.70  3.000
 QQJ  C29  O05  C26  118.42  3.000
 QQJ  O08  C31  N12  123.25  3.000
 QQJ  N12  C31  C32  115.23  3.000
 QQJ  O08  C31  C32  121.48  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
 QQJ  CONST_01  C13  C11  C09  C06     0.00   0.0  0
 QQJ  CONST_02  C13  C01  C03  C06     0.00   0.0  0
 QQJ  CONST_05  C09  C11  C13  C01     0.00   0.0  0
 QQJ  CONST_06  C09  C06  C03  C01     0.00   0.0  0
 QQJ  CONST_07  C14  C13  C01  C03   180.00   0.0  0
 QQJ  CONST_08  C11  C13  C01  C03     0.00   0.0  0
 QQJ  CONST_09  C11  C09  C06  C03     0.00   0.0  0
 QQJ  CONST_10  C15  C14  N04  C16     0.00   0.0  0
 QQJ  CONST_11  C13  C14  N04  C16   180.00   0.0  0
 QQJ  CONST_12  C14  C15  N02  C16     0.00   0.0  0
 QQJ  CONST_13  C21  C15  N02  C16   180.00   0.0  0
 QQJ  CONST_14  N02  C15  C14  C13   180.00   0.0  0
 QQJ  CONST_15  C21  C15  C14  C13     0.00   0.0  0
 QQJ  CONST_18  C14  C13  C11  C09   180.00   0.0  0
 QQJ  CONST_19  N02  C16  N04  C14     0.00   0.0  0
 QQJ  CONST_22  N04  C16  N02  C15     0.00   0.0  0
 QQJ  CONST_23  C19  C20  C21  C15   180.00   0.0  0
 QQJ  CONST_24  C23  C22  C21  C15   180.00   0.0  0
 QQJ  CONST_25  C22  C21  C20  C19     0.00   0.0  0
 QQJ  CONST_26  C22  C23  N07  C19     0.00   0.0  0
 QQJ  CONST_28  C23  C22  C21  C20     0.00   0.0  0
 QQJ  CONST_29  C23  N07  C19  C20     0.00   0.0  0
 QQJ  CONST_30  N04  C14  C15  C21   180.00   0.0  0
 QQJ  CONST_31  N07  C19  C20  C21     0.00   0.0  0
 QQJ  CONST_32  N07  C23  C22  C21     0.00   0.0  0
 QQJ  CONST_34  C27  C30  C28  C24     0.00   0.0  0
 QQJ  CONST_35  C27  C26  C25  C24     0.00   0.0  0
 QQJ  CONST_36  C30  C28  C24  C25     0.00   0.0  0
 QQJ  CONST_37  C30  C27  C26  C25     0.00   0.0  0
 QQJ  CONST_38  C28  C24  C25  C26     0.00   0.0  0
 QQJ  CONST_39  C28  C30  C27  C26     0.00   0.0  0
 QQJ  CONST_40  N04  C14  C15  N02     0.00   0.0  0
 QQJ  CONST_41  F34  C06  C03  C01   180.00   0.0  0
 QQJ  CONST_42  F34  C06  C09  C11   180.00   0.0  0
 QQJ  CONST_43  S17  C16  N04  C14   180.00   0.0  0
 QQJ  CONST_44  S17  C16  N02  C15   180.00   0.0  0
 QQJ  CONST_45  N10  C19  C20  C21   180.00   0.0  0
 QQJ  CONST_46  N10  C19  N07  C23   180.00   0.0  0
 QQJ  CONST_47  O05  C26  C25  C24   180.00   0.0  0
 QQJ  CONST_48  N12  C28  C24  C25   180.00   0.0  0
 QQJ  CONST_49  N10  C27  C26  C25   180.00   0.0  0
 QQJ  CONST_50  N12  C28  C30  C27   180.00   0.0  0
 QQJ  CONST_51  N10  C27  C30  C28   180.00   0.0  0
 QQJ  CONST_52  O05  C26  C27  C30   180.00   0.0  0
 QQJ  CONST_53  H3   C11  C09  C06   180.00   0.0  0
 QQJ  CONST_54  H1   C01  C03  C06   180.00   0.0  0
 QQJ  CONST_55  H4   C09  C06  C03   180.00   0.0  0
 QQJ  CONST_56  H2   C03  C01  C13   180.00   0.0  0
 QQJ  CONST_57  H22  N02  C15  C14   180.00   0.0  0
 QQJ  CONST_58  H8   C20  C21  C15     0.00   0.0  0
 QQJ  CONST_59  H9   C22  C21  C15     0.00   0.0  0
 QQJ  CONST_60  H10  C23  N07  C19   180.00   0.0  0
 QQJ  CONST_61  H16  C30  C28  C24   180.00   0.0  0
 QQJ  CONST_62  H11  C24  C25  C26   180.00   0.0  0
 QQJ  CONST_63  H12  C25  C26  C27   180.00   0.0  0
 QQJ  CONST_67  C32  C31  N12  C28   180.00   0.0  0
 QQJ  CONST_68  O08  C31  N12  C28     0.00   0.0  0
 QQJ  Var_01    C30  C27  N10  C19   -38.75  30.0  2
 QQJ  Var_02    C27  N10  C19  C20   -15.93  30.0  2
 QQJ  Var_03    N04  C16  S17  C18  -117.03  30.0  2
 QQJ  Var_04    H5   C18  S17  C16   177.34  30.0  3
 QQJ  Var_05    H13  C29  O05  C26   179.97  30.0  3
 QQJ  Var_06    O08  C31  C32  C33   -74.79  30.0  3
 QQJ  Var_07    H19  C33  C32  C31   177.64  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
 QQJ  plan-1  C16  0.020
 QQJ  plan-1  C13  0.020
 QQJ  plan-1  C14  0.020
 QQJ  plan-1  C15  0.020
 QQJ  plan-1  C21  0.020
 QQJ  plan-1  N02  0.020
 QQJ  plan-1  N04  0.020
 QQJ  plan-1  S17  0.020
 QQJ  plan-1  H22  0.020
 QQJ  plan-2  C06  0.020
 QQJ  plan-2  C01  0.020
 QQJ  plan-2  C03  0.020
 QQJ  plan-2  C13  0.020
 QQJ  plan-2  C11  0.020
 QQJ  plan-2  C09  0.020
 QQJ  plan-2  C14  0.020
 QQJ  plan-2  F34  0.020
 QQJ  plan-2  H1   0.020
 QQJ  plan-2  H2   0.020
 QQJ  plan-2  H3   0.020
 QQJ  plan-2  H4   0.020
 QQJ  plan-3  C15  0.020
 QQJ  plan-3  C19  0.020
 QQJ  plan-3  C20  0.020
 QQJ  plan-3  C21  0.020
 QQJ  plan-3  C22  0.020
 QQJ  plan-3  C23  0.020
 QQJ  plan-3  N07  0.020
 QQJ  plan-3  H8   0.020
 QQJ  plan-3  H9   0.020
 QQJ  plan-3  H10  0.020
 QQJ  plan-3  N10  0.020
 QQJ  plan-4  C24  0.020
 QQJ  plan-4  C25  0.020
 QQJ  plan-4  C26  0.020
 QQJ  plan-4  C27  0.020
 QQJ  plan-4  C28  0.020
 QQJ  plan-4  C30  0.020
 QQJ  plan-4  N12  0.020
 QQJ  plan-4  H11  0.020
 QQJ  plan-4  H12  0.020
 QQJ  plan-4  H16  0.020
 QQJ  plan-4  N10  0.020
 QQJ  plan-4  O05  0.020
 QQJ  plan-5  C28  0.020
 QQJ  plan-5  C32  0.020
 QQJ  plan-5  N12  0.020
 QQJ  plan-5  O08  0.020
 QQJ  plan-5  H25  0.020
 QQJ  plan-5  C31  0.020

