# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 14:39:08 2021
#   Inital geometry file: a 147 line input string
#   Ligand name: 2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{R})-piperidin-3-yl]oxy-phenyl]-2-fluoranyl-phenyl]carbonylamino]-5-fluoranyl-phenyl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1cc(F)ccc1NC(=O)c2cccc(c2F)c3cc(O[C@@H]4CCCNC4)c(Cl)cc3F
#
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
 Q4T  Q4T  '2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{R})-piperidin-3-yl]oxy-phenyl]-2-fluoranyl-phenyl]carbonylamino]-5-fluoranyl-phenyl]ethanoic acid'  ligand  58  36  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q4T
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
 Q4T  C1   C   CR6   0   0.512   2.0551   6.0138  17.4769
 Q4T  C2   C   CR16  0  -0.359   2.3823   4.9281  16.6908
 Q4T  C3   C   CR6   0  -0.163   2.1334   3.6580  17.1769
 Q4T  C11  C   CR6   0  -0.252  -0.0508   9.1220  19.9226
 Q4T  C12  C   CR16  0  -0.263   0.4831   9.1981  21.2080
 Q4T  C13  C   C     0   0.525  -1.0102  10.1891  19.4981
 Q4T  C16  C   CR6   0   0.277  -1.6859  11.6503  17.6741
 Q4T  C17  C   CR6   0   0.123  -1.1057  12.8341  17.2132
 Q4T  C18  C   CR16  0  -0.465  -1.9209  13.8028  16.6364
 Q4T  C19  C   CR6   0   0.547  -3.2809  13.5884  16.5519
 Q4T  C20  C   CR16  0  -0.430  -3.8723  12.4301  17.0157
 Q4T  C21  C   CR16  0  -0.246  -3.0590  11.4582  17.5728
 Q4T  C22  C   CH2   0  -0.674   0.3687  13.1000  17.3342
 Q4T  C23  C   C     0   0.567   1.2086  12.5577  16.2020
 Q4T  C27  C   CH1   0  -0.019   0.5514   1.8572  19.9242
 Q4T  C28  C   CH2   0  -0.350  -0.9034   2.0455  19.4936
 Q4T  C30  C   CH2   0  -0.315  -1.0621  -0.2374  18.7333
 Q4T  C4   C   CR6   0   0.483   1.5832   3.4573  18.4468
 Q4T  C5   C   CR16  0  -0.403   1.2573   4.5788  19.2017
 Q4T  C6   C   CR6   0  -0.117   1.4827   5.8702  18.7290
 Q4T  C7   C   CR16  0  -0.247   1.3533   8.2274  21.6707
 Q4T  C8   C   CR16  0  -0.264   1.6877   7.1537  20.8587
 Q4T  C9   C   CR6   0  -0.120   1.1608   7.0352  19.5763
 Q4T  C10  C   CR6   0   0.558   0.2938   8.0289  19.1425
 Q4T  N14  N   NH1   0  -0.749  -0.8723  10.6399  18.2309
 Q4T  O15  O   O     0  -0.450  -1.8230  10.6405  20.2830
 Q4T  O24  O   O     0  -0.434   2.1969  13.0958  15.7763
 Q4T  O25  O   OH1   0  -0.592   0.7539  11.3952  15.7489
 Q4T  O26  O   O2    0  -0.475   1.4346   2.1893  18.8452
 Q4T  N29  N   NH1   0  -0.573  -1.3193   1.1609  18.4228
 Q4T  C31  C   CH2   0  -0.446   0.3845  -0.5284  19.1222
 Q4T  C32  C   CH2   0  -0.455   0.8261   0.3981  20.2523
 Q4T  F33  F   F     0  -0.312  -4.0519  14.5385  16.0026
 Q4T  F34  F   F     0  -0.294  -0.2639   7.8902  17.9320
 Q4T  CL1  CL  CL    0  -0.092   2.5087   2.2840  16.2056
 Q4T  F36  F   F     0  -0.304   2.3270   7.2428  17.0151
 Q4T  H1   H   HCR6  0   0.303   2.8260   5.0721  15.7148
 Q4T  H2   H   HCR6  0   0.280   0.2168  10.0323  21.8431
 Q4T  H3   H   HCR6  0   0.284  -1.4954  14.7283  16.2690
 Q4T  H4   H   HCR6  0   0.286  -4.9409  12.2823  16.9368
 Q4T  H5   H   HCR6  0   0.280  -3.4992  10.5332  17.9191
 Q4T  H6   H   HCH2  0   0.312   0.7612  12.6604  18.2573
 Q4T  H7   H   HCH2  0   0.308   0.5561  14.1707  17.4031
 Q4T  H8   H   HCH1  0   0.252   0.7751   2.4766  20.7996
 Q4T  H9   H   HCH2  0   0.253  -1.0924   3.0789  19.1920
 Q4T  H10  H   HCH2  0   0.240  -1.5355   1.8650  20.3692
 Q4T  H11  H   HCH2  0   0.215  -1.7207  -0.5227  19.5616
 Q4T  H12  H   HCH2  0   0.237  -1.3597  -0.8444  17.8759
 Q4T  H13  H   HCR6  0   0.298   0.8140   4.4666  20.1825
 Q4T  H14  H   HCR6  0   0.273   1.7723   8.3054  22.6640
 Q4T  H15  H   HCR6  0   0.278   2.3703   6.3948  21.2188
 Q4T  H16  H   HNH1  0   0.406  -0.1215  10.2861  17.6586
 Q4T  H17  H   HOH1  0   0.489   1.3304  11.0554  15.0470
 Q4T  H18  H   HNH1  0   0.341  -0.8311   1.4105  17.5706
 Q4T  H20  H   HCH2  0   0.231   0.4842  -1.5700  19.4364
 Q4T  H21  H   HCH2  0   0.223   1.0360  -0.4015  18.2530
 Q4T  H22  H   HCH2  0   0.235   0.2707   0.1548  21.1630
 Q4T  H23  H   HCH2  0   0.248   1.8835   0.2601  20.4893

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
 Q4T  O24  C23  double    1.203  0.020  1.203
 Q4T  C23  O25  single    1.328  0.020  1.328
 Q4T  C23  C22  single    1.510  0.020  1.510
 Q4T  F33  C19  single    1.341  0.020  1.341
 Q4T  C18  C19  aromatic  1.379  0.020  1.379
 Q4T  C18  C17  aromatic  1.391  0.020  1.391
 Q4T  C22  C17  single    1.503  0.020  1.503
 Q4T  C19  C20  aromatic  1.381  0.020  1.381
 Q4T  CL1  C3   single    1.724  0.020  1.724
 Q4T  C17  C16  aromatic  1.397  0.020  1.397
 Q4T  C2   C3   aromatic  1.382  0.020  1.382
 Q4T  C2   C1   aromatic  1.380  0.020  1.380
 Q4T  N29  C30  single    1.455  0.020  1.455
 Q4T  N29  C28  single    1.450  0.020  1.450
 Q4T  C3   C4   aromatic  1.399  0.020  1.399
 Q4T  C20  C21  aromatic  1.384  0.020  1.384
 Q4T  C30  C31  single    1.526  0.020  1.526
 Q4T  C16  C21  aromatic  1.390  0.020  1.390
 Q4T  C16  N14  single    1.412  0.020  1.412
 Q4T  F36  C1   single    1.341  0.020  1.341
 Q4T  C1   C6   aromatic  1.384  0.020  1.384
 Q4T  F34  C10  single    1.340  0.020  1.340
 Q4T  C31  C32  single    1.527  0.020  1.527
 Q4T  C4   O26  single    1.337  0.020  1.337
 Q4T  C4   C5   aromatic  1.391  0.020  1.391
 Q4T  N14  C13  single    1.352  0.020  1.352
 Q4T  O26  C27  single    1.433  0.020  1.433
 Q4T  C28  C27  single    1.529  0.020  1.529
 Q4T  C6   C5   aromatic  1.394  0.020  1.394
 Q4T  C6   C9   single    1.476  0.020  1.476
 Q4T  C27  C32  single    1.521  0.020  1.521
 Q4T  C10  C9   aromatic  1.388  0.020  1.388
 Q4T  C10  C11  aromatic  1.386  0.020  1.386
 Q4T  C13  C11  single    1.496  0.020  1.496
 Q4T  C13  O15  double    1.217  0.020  1.217
 Q4T  C9   C8   aromatic  1.391  0.020  1.391
 Q4T  C11  C12  aromatic  1.394  0.020  1.394
 Q4T  C8   C7   aromatic  1.387  0.020  1.387
 Q4T  C12  C7   aromatic  1.383  0.020  1.383
 Q4T  C2   H1   single    0.930  0.020  1.080
 Q4T  C12  H2   single    0.930  0.020  1.080
 Q4T  C18  H3   single    0.930  0.020  1.080
 Q4T  C20  H4   single    0.930  0.020  1.080
 Q4T  C21  H5   single    0.930  0.020  1.080
 Q4T  C22  H6   single    0.970  0.020  1.090
 Q4T  C22  H7   single    0.970  0.020  1.090
 Q4T  C27  H8   single    0.970  0.020  1.090
 Q4T  C28  H9   single    0.970  0.020  1.090
 Q4T  C28  H10  single    0.970  0.020  1.090
 Q4T  C30  H11  single    0.970  0.020  1.090
 Q4T  C30  H12  single    0.970  0.020  1.090
 Q4T  C5   H13  single    0.930  0.020  1.080
 Q4T  C7   H14  single    0.930  0.020  1.080
 Q4T  C8   H15  single    0.930  0.020  1.080
 Q4T  N14  H16  single    0.860  0.020  1.020
 Q4T  O25  H17  single    0.850  0.020  0.980
 Q4T  N29  H18  single    0.890  0.020  1.040
 Q4T  C31  H20  single    0.970  0.020  1.090
 Q4T  C31  H21  single    0.970  0.020  1.090
 Q4T  C32  H22  single    0.970  0.020  1.090
 Q4T  C32  H23  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
 Q4T  F36  C1   C6   119.37  3.000
 Q4T  C6   C1   C2   122.13  3.000
 Q4T  F36  C1   C2   118.49  3.000
 Q4T  H1   C2   C3   120.89  3.000
 Q4T  H1   C2   C1   120.43  3.000
 Q4T  C3   C2   C1   118.68  3.000
 Q4T  CL1  C3   C4   118.87  3.000
 Q4T  C4   C3   C2   121.47  3.000
 Q4T  CL1  C3   C2   119.67  3.000
 Q4T  C10  C11  C13  124.19  3.000
 Q4T  C13  C11  C12  117.92  3.000
 Q4T  C10  C11  C12  117.82  3.000
 Q4T  H2   C12  C7   119.98  3.000
 Q4T  H2   C12  C11  119.29  3.000
 Q4T  C7   C12  C11  120.73  3.000
 Q4T  O15  C13  N14  123.30  3.000
 Q4T  O15  C13  C11  120.65  3.000
 Q4T  N14  C13  C11  115.99  3.000
 Q4T  N14  C16  C21  119.94  3.000
 Q4T  N14  C16  C17  119.83  3.000
 Q4T  C21  C16  C17  120.23  3.000
 Q4T  C22  C17  C18  119.01  3.000
 Q4T  C22  C17  C16  122.07  3.000
 Q4T  C18  C17  C16  118.92  3.000
 Q4T  H3   C18  C19  119.96  3.000
 Q4T  H3   C18  C17  120.37  3.000
 Q4T  C19  C18  C17  119.66  3.000
 Q4T  F33  C19  C20  119.05  3.000
 Q4T  C20  C19  C18  122.15  3.000
 Q4T  F33  C19  C18  118.80  3.000
 Q4T  H4   C20  C21  120.92  3.000
 Q4T  H4   C20  C19  120.89  3.000
 Q4T  C21  C20  C19  118.19  3.000
 Q4T  H5   C21  C20  119.36  3.000
 Q4T  H5   C21  C16  119.80  3.000
 Q4T  C20  C21  C16  120.84  3.000
 Q4T  H7   C22  H6   106.24  3.000
 Q4T  H7   C22  C23  107.74  3.000
 Q4T  H6   C22  C23  106.76  3.000
 Q4T  H7   C22  C17  110.36  3.000
 Q4T  H6   C22  C17  110.39  3.000
 Q4T  C23  C22  C17  114.93  3.000
 Q4T  O25  C23  O24  123.51  3.000
 Q4T  O25  C23  C22  112.31  3.000
 Q4T  O24  C23  C22  124.16  3.000
 Q4T  H8   C27  C32  109.47  3.000
 Q4T  H8   C27  O26  110.16  3.000
 Q4T  C32  C27  O26  105.87  3.000
 Q4T  H8   C27  C28  110.47  3.000
 Q4T  C32  C27  C28  110.54  3.000
 Q4T  O26  C27  C28  110.23  3.000
 Q4T  H10  C28  H9   106.07  3.000
 Q4T  H10  C28  N29  108.94  3.000
 Q4T  H9   C28  N29  108.87  3.000
 Q4T  H10  C28  C27  107.68  3.000
 Q4T  H9   C28  C27  111.02  3.000
 Q4T  N29  C28  C27  113.94  3.000
 Q4T  H12  C30  H11  106.55  3.000
 Q4T  H12  C30  C31  110.65  3.000
 Q4T  H11  C30  C31  109.11  3.000
 Q4T  H12  C30  N29  108.57  3.000
 Q4T  H11  C30  N29  107.77  3.000
 Q4T  C31  C30  N29  113.90  3.000
 Q4T  O26  C4   C5   125.23  3.000
 Q4T  C5   C4   C3   117.99  3.000
 Q4T  O26  C4   C3   116.77  3.000
 Q4T  H13  C5   C6   118.02  3.000
 Q4T  H13  C5   C4   120.29  3.000
 Q4T  C6   C5   C4   121.69  3.000
 Q4T  C9   C6   C5   120.10  3.000
 Q4T  C9   C6   C1   121.84  3.000
 Q4T  C5   C6   C1   118.02  3.000
 Q4T  H14  C7   C8   120.02  3.000
 Q4T  H14  C7   C12  120.04  3.000
 Q4T  C8   C7   C12  119.94  3.000
 Q4T  H15  C8   C9   119.06  3.000
 Q4T  H15  C8   C7   120.00  3.000
 Q4T  C9   C8   C7   120.94  3.000
 Q4T  C10  C9   C8   117.61  3.000
 Q4T  C8   C9   C6   120.91  3.000
 Q4T  C10  C9   C6   121.45  3.000
 Q4T  F34  C10  C9   117.91  3.000
 Q4T  C9   C10  C11  122.94  3.000
 Q4T  F34  C10  C11  119.10  3.000
 Q4T  H16  N14  C16  117.16  3.000
 Q4T  H16  N14  C13  119.40  3.000
 Q4T  C16  N14  C13  123.33  3.000
 Q4T  H17  O25  C23  110.49  3.000
 Q4T  C4   O26  C27  120.82  3.000
 Q4T  H18  N29  C30  109.33  3.000
 Q4T  H18  N29  C28  109.43  3.000
 Q4T  C30  N29  C28  112.21  3.000
 Q4T  H21  C31  H20  106.55  3.000
 Q4T  H21  C31  C32  110.22  3.000
 Q4T  H20  C31  C32  109.83  3.000
 Q4T  H21  C31  C30  109.88  3.000
 Q4T  H20  C31  C30  109.97  3.000
 Q4T  C32  C31  C30  110.31  3.000
 Q4T  H23  C32  H22  106.42  3.000
 Q4T  H23  C32  C31  111.35  3.000
 Q4T  H22  C32  C31  109.54  3.000
 Q4T  H23  C32  C27  110.05  3.000
 Q4T  H22  C32  C27  107.54  3.000
 Q4T  C31  C32  C27  111.74  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
 Q4T  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 Q4T  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 Q4T  CONST_05  C5   C4   C3   C2     0.00   0.0  0
 Q4T  CONST_06  C5   C6   C1   C2     0.00   0.0  0
 Q4T  CONST_07  C9   C6   C1   C2   180.00   0.0  0
 Q4T  CONST_08  C6   C1   C2   C3     0.00   0.0  0
 Q4T  CONST_09  C6   C5   C4   C3     0.00   0.0  0
 Q4T  CONST_10  C6   C9   C10  C11  180.00   0.0  0
 Q4T  CONST_11  C8   C9   C10  C11    0.00   0.0  0
 Q4T  CONST_12  C8   C7   C12  C11    0.00   0.0  0
 Q4T  CONST_13  C9   C10  C11  C12    0.00   0.0  0
 Q4T  CONST_14  C9   C8   C7   C12    0.00   0.0  0
 Q4T  CONST_15  C19  C18  C17  C16    0.00   0.0  0
 Q4T  CONST_16  C19  C20  C21  C16    0.00   0.0  0
 Q4T  CONST_17  C20  C19  C18  C17    0.00   0.0  0
 Q4T  CONST_18  C20  C21  C16  C17    0.00   0.0  0
 Q4T  CONST_19  C21  C20  C19  C18    0.00   0.0  0
 Q4T  CONST_20  C21  C16  C17  C18    0.00   0.0  0
 Q4T  CONST_21  C9   C6   C5   C4   180.00   0.0  0
 Q4T  CONST_24  C7   C8   C9   C6   180.00   0.0  0
 Q4T  CONST_25  C10  C9   C8   C7     0.00   0.0  0
 Q4T  CONST_26  C10  C11  C12  C7     0.00   0.0  0
 Q4T  CONST_27  CL1  C3   C2   C1   180.00   0.0  0
 Q4T  CONST_28  O26  C4   C3   C2   180.00   0.0  0
 Q4T  CONST_29  F36  C1   C2   C3   180.00   0.0  0
 Q4T  CONST_30  F34  C10  C11  C12  180.00   0.0  0
 Q4T  CONST_31  C9   C10  C11  C13  180.00   0.0  0
 Q4T  CONST_32  C7   C12  C11  C13  180.00   0.0  0
 Q4T  CONST_33  F33  C19  C18  C17  180.00   0.0  0
 Q4T  CONST_34  N14  C16  C17  C18  180.00   0.0  0
 Q4T  CONST_35  C22  C17  C18  C19  180.00   0.0  0
 Q4T  CONST_36  N14  C16  C21  C20  180.00   0.0  0
 Q4T  CONST_37  F33  C19  C20  C21  180.00   0.0  0
 Q4T  CONST_38  C22  C17  C16  C21  180.00   0.0  0
 Q4T  CONST_39  CL1  C3   C4   C5   180.00   0.0  0
 Q4T  CONST_40  F36  C1   C6   C5   180.00   0.0  0
 Q4T  CONST_41  O26  C4   C5   C6   180.00   0.0  0
 Q4T  CONST_42  F34  C10  C9   C6     0.00   0.0  0
 Q4T  CONST_43  F34  C10  C9   C8   180.00   0.0  0
 Q4T  CONST_44  F36  C1   C6   C9     0.00   0.0  0
 Q4T  CONST_45  H13  C5   C6   C1   180.00   0.0  0
 Q4T  CONST_46  H14  C7   C12  C11  180.00   0.0  0
 Q4T  CONST_47  H15  C8   C7   C12  180.00   0.0  0
 Q4T  CONST_48  H3   C18  C17  C16  180.00   0.0  0
 Q4T  CONST_49  H4   C20  C21  C16  180.00   0.0  0
 Q4T  CONST_50  H5   C21  C16  C17  180.00   0.0  0
 Q4T  CONST_51  H1   C2   C3   C4   180.00   0.0  0
 Q4T  CONST_52  H2   C12  C7   C8   180.00   0.0  0
 Q4T  CONST_53  C16  N14  C13  C11  180.00   0.0  0
 Q4T  CONST_57  O15  C13  N14  C16    0.00   0.0  0
 Q4T  CONST_58  H17  O25  C23  C22  180.00   0.0  0
 Q4T  Var_01    C30  N29  C28  C27   53.78  30.0  1
 Q4T  Var_02    C30  C31  C32  C27  -51.88  30.0  1
 Q4T  Var_03    C31  C30  N29  C28  -54.05  30.0  1
 Q4T  Var_04    C32  C31  C30  N29   53.11  30.0  1
 Q4T  Var_05    C5   C4   O26  C27   19.38  30.0  2
 Q4T  Var_06    N14  C13  C11  C12  139.27  30.0  2
 Q4T  Var_07    C23  C22  C17  C16   86.29  30.0  2
 Q4T  Var_08    O24  C23  C22  C17  145.68  30.0  1

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
 Q4T  chir_01  C27  O26  C28  C32  negativ

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
 Q4T  plan-1  C1   0.020
 Q4T  plan-1  C2   0.020
 Q4T  plan-1  C3   0.020
 Q4T  plan-1  C4   0.020
 Q4T  plan-1  C5   0.020
 Q4T  plan-1  C6   0.020
 Q4T  plan-1  C9   0.020
 Q4T  plan-1  O26  0.020
 Q4T  plan-1  CL1  0.020
 Q4T  plan-1  F36  0.020
 Q4T  plan-1  H1   0.020
 Q4T  plan-1  H13  0.020
 Q4T  plan-2  C16  0.020
 Q4T  plan-2  C17  0.020
 Q4T  plan-2  C18  0.020
 Q4T  plan-2  C19  0.020
 Q4T  plan-2  C20  0.020
 Q4T  plan-2  C21  0.020
 Q4T  plan-2  C22  0.020
 Q4T  plan-2  N14  0.020
 Q4T  plan-2  F33  0.020
 Q4T  plan-2  H3   0.020
 Q4T  plan-2  H4   0.020
 Q4T  plan-2  H5   0.020
 Q4T  plan-3  C11  0.020
 Q4T  plan-3  C12  0.020
 Q4T  plan-3  C13  0.020
 Q4T  plan-3  C6   0.020
 Q4T  plan-3  C7   0.020
 Q4T  plan-3  C8   0.020
 Q4T  plan-3  C9   0.020
 Q4T  plan-3  C10  0.020
 Q4T  plan-3  F34  0.020
 Q4T  plan-3  H2   0.020
 Q4T  plan-3  H14  0.020
 Q4T  plan-3  H15  0.020
 Q4T  plan-4  C11  0.020
 Q4T  plan-4  C13  0.020
 Q4T  plan-4  C16  0.020
 Q4T  plan-4  N14  0.020
 Q4T  plan-4  O15  0.020
 Q4T  plan-4  H16  0.020
 Q4T  plan-5  C22  0.020
 Q4T  plan-5  C23  0.020
 Q4T  plan-5  O24  0.020
 Q4T  plan-5  O25  0.020
 Q4T  plan-5  H17  0.020

