# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 17:36:13 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: 5-(4-tert-butylphenyl)-1-[4-(propan-2-yloxy)phenyl]-1H-indole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Oc1ccc(cc1)n2c(cc3cc(ccc23)c4ccc(cc4)C(C)(C)C)C(O)=O
#
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
 4U8  4U8  '5-(4-tert-butylphenyl)-1-[4-(propan-2-yloxy)phenyl]-1H-indole-2-carboxylic acid'  ligand  61  32  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4U8
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
 4U8  O1   O  O2    0  -0.480   6.3402   1.9209   0.3072
 4U8  C7   C  CR16  0  -0.295  -5.8709  -0.4941  -0.6208
 4U8  O2   O  OH1   0  -0.587   3.9488  -3.0926   0.5985
 4U8  C6   C  CR6   0   0.185  -6.3880   0.7345  -0.2020
 4U8  C1   C  CR16  0  -0.323  -1.2180   0.8162  -0.0416
 4U8  N1   N  NR5   0  -0.671   1.7938  -1.2546   0.4602
 4U8  C5   C  CR16  0  -0.325  -5.4864   1.6450   0.3416
 4U8  C4   C  CR16  0  -0.294  -4.1346   1.3474   0.4605
 4U8  C3   C  CR6   0   0.073  -3.6238   0.1229   0.0381
 4U8  C2   C  CR6   0   0.078  -2.1871  -0.1970   0.1576
 4U8  O3   O  O     0  -0.438   2.5762  -4.6734   1.3772
 4U8  C16  C  CR5   0   0.206   1.6678  -2.5957   0.7803
 4U8  C15  C  CR15  0  -0.397   0.3416  -2.9306   0.8453
 4U8  C19  C  CR6   0   0.255   2.9718  -0.4659   0.3964
 4U8  C24  C  CR16  0  -0.258   3.4111   0.0192  -0.8219
 4U8  C23  C  CR16  0  -0.388   4.5383   0.8264  -0.8983
 4U8  C22  C  CR6   0   0.405   5.2445   1.1461   0.2605
 4U8  C25  C  CH1   0  -0.003   6.8790   2.4967  -0.8882
 4U8  C27  C  CH3   0  -0.665   7.7230   3.6770  -0.4503
 4U8  C26  C  CH3   0  -0.680   7.6946   1.4778  -1.6664
 4U8  C21  C  CR16  0  -0.360   4.7944   0.6504   1.4889
 4U8  C20  C  CR16  0  -0.237   3.6639  -0.1386   1.5562
 4U8  C17  C  CR56  0   0.342   0.5372  -0.7321   0.3268
 4U8  C18  C  CR16  0  -0.281   0.1340   0.5737   0.0402
 4U8  C14  C  CR56  0   0.108  -0.4012  -1.7590   0.5488
 4U8  C13  C  CR16  0  -0.409  -1.7703  -1.4815   0.4578
 4U8  C8   C  CR16  0  -0.301  -4.5250  -0.7942  -0.5082
 4U8  C9   C  CT    0  -0.174  -7.8774   1.0203  -0.3489
 4U8  C12  C  CH3   0  -0.630  -8.6661   0.0232   0.5112
 4U8  C11  C  CH3   0  -0.664  -8.2471   2.4349   0.0974
 4U8  C10  C  CH3   0  -0.632  -8.2837   0.8566  -1.8200
 4U8  H1   H  HCR6  0   0.246  -6.5266  -1.2363  -1.0608
 4U8  H2   H  HOH1  0   0.490   4.6252  -3.7713   0.7460
 4U8  H3   H  HCR6  0   0.256  -1.5483   1.8163  -0.2914
 4U8  H4   H  HCR6  0   0.251  -5.8256   2.6099   0.6930
 4U8  H5   H  HCR6  0   0.247  -3.4775   2.0832   0.9084
 4U8  H6   H  HCR5  0   0.268  -0.0482  -3.9135   1.0565
 4U8  H7   H  HCR6  0   0.273   2.8778  -0.2334  -1.7295
 4U8  H8   H  HCR6  0   0.283   4.8458   1.1863  -1.8696
 4U8  H9   H  HCH1  0   0.231   6.0571   2.8696  -1.5092
 4U8  H10  H  HCH3  0   0.231   8.5526   3.3563   0.1820
 4U8  H11  H  HCH3  0   0.235   8.1425   4.1717  -1.3258
 4U8  H12  H  HCH3  0   0.241   7.1303   4.4099   0.0972
 4U8  H13  H  HCH3  0   0.233   8.5592   1.1509  -1.0868
 4U8  H14  H  HCH3  0   0.242   7.1162   0.5958  -1.9422
 4U8  H15  H  HCH3  0   0.239   8.0602   1.9309  -2.5882
 4U8  H16  H  HCR6  0   0.267   5.3342   0.9023   2.3930
 4U8  H17  H  HCR6  0   0.269   3.3177  -0.5006   2.5160
 4U8  H18  H  HCR6  0   0.268   0.8499   1.3675  -0.1263
 4U8  H19  H  HCR6  0   0.254  -2.4921  -2.2683   0.6402
 4U8  H20  H  HCR6  0   0.249  -4.1690  -1.7497  -0.8736
 4U8  H21  H  HCH3  0   0.228  -8.4228   0.1390   1.5691
 4U8  H22  H  HCH3  0   0.227  -9.7397   0.1873   0.3955
 4U8  H23  H  HCH3  0   0.228  -8.4579  -1.0108   0.2325
 4U8  H24  H  HCH3  0   0.230  -7.7296   3.2000  -0.4844
 4U8  H25  H  HCH3  0   0.237  -9.3188   2.5896  -0.0369
 4U8  H26  H  HCH3  0   0.230  -8.0231   2.6030   1.1520
 4U8  H27  H  HCH3  0   0.227  -8.1057  -0.1559  -2.1852
 4U8  H28  H  HCH3  0   0.227  -9.3478   1.0668  -1.9449
 4U8  H29  H  HCH3  0   0.229  -7.7284   1.5437  -2.4608
 4U8  C28  C  C     0   0.503   2.7638  -3.5549   0.9589

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
 4U8  C10  C9   single    1.535  0.020  1.535
 4U8  C11  C9   single    1.529  0.020  1.529
 4U8  C12  C9   single    1.535  0.020  1.535
 4U8  C9   C6   single    1.524  0.020  1.524
 4U8  C6   C7   aromatic  1.397  0.020  1.397
 4U8  C6   C5   aromatic  1.392  0.020  1.392
 4U8  C7   C8   aromatic  1.384  0.020  1.384
 4U8  C5   C4   aromatic  1.389  0.020  1.389
 4U8  C8   C3   aromatic  1.397  0.020  1.397
 4U8  C4   C3   aromatic  1.392  0.020  1.392
 4U8  C3   C2   single    1.477  0.020  1.477
 4U8  C2   C1   aromatic  1.416  0.020  1.416
 4U8  C2   C13  aromatic  1.383  0.020  1.383
 4U8  C1   C18  aromatic  1.376  0.020  1.376
 4U8  C13  C14  aromatic  1.400  0.020  1.400
 4U8  C18  C17  aromatic  1.396  0.020  1.396
 4U8  C14  C17  aromatic  1.409  0.020  1.409
 4U8  C14  C15  aromatic  1.419  0.020  1.419
 4U8  C17  N1   aromatic  1.367  0.020  1.367
 4U8  C15  C16  aromatic  1.369  0.020  1.369
 4U8  N1   C16  aromatic  1.385  0.020  1.385
 4U8  N1   C19  single    1.419  0.020  1.419
 4U8  C16  C28  single    1.467  0.020  1.467
 4U8  C20  C19  aromatic  1.390  0.020  1.390
 4U8  C20  C21  aromatic  1.380  0.020  1.380
 4U8  C19  C24  aromatic  1.383  0.020  1.383
 4U8  C21  C22  aromatic  1.399  0.020  1.399
 4U8  C24  C23  aromatic  1.388  0.020  1.388
 4U8  C28  O3   double    1.209  0.020  1.209
 4U8  C28  O2   single    1.322  0.020  1.322
 4U8  C22  C23  aromatic  1.394  0.020  1.394
 4U8  C22  O1   single    1.343  0.020  1.343
 4U8  C25  O1   single    1.432  0.020  1.432
 4U8  C25  C26  single    1.520  0.020  1.520
 4U8  C25  C27  single    1.516  0.020  1.516
 4U8  C7   H1   single    0.930  0.020  1.080
 4U8  O2   H2   single    0.850  0.020  0.980
 4U8  C1   H3   single    0.930  0.020  1.080
 4U8  C5   H4   single    0.930  0.020  1.080
 4U8  C4   H5   single    0.930  0.020  1.080
 4U8  C15  H6   single    0.930  0.020  1.080
 4U8  C24  H7   single    0.930  0.020  1.080
 4U8  C23  H8   single    0.930  0.020  1.080
 4U8  C25  H9   single    0.970  0.020  1.090
 4U8  C27  H10  single    0.970  0.020  1.090
 4U8  C27  H11  single    0.970  0.020  1.090
 4U8  C27  H12  single    0.970  0.020  1.090
 4U8  C26  H13  single    0.970  0.020  1.090
 4U8  C26  H14  single    0.970  0.020  1.090
 4U8  C26  H15  single    0.970  0.020  1.090
 4U8  C21  H16  single    0.930  0.020  1.080
 4U8  C20  H17  single    0.930  0.020  1.080
 4U8  C18  H18  single    0.930  0.020  1.080
 4U8  C13  H19  single    0.930  0.020  1.080
 4U8  C8   H20  single    0.930  0.020  1.080
 4U8  C12  H21  single    0.970  0.020  1.090
 4U8  C12  H22  single    0.970  0.020  1.090
 4U8  C12  H23  single    0.970  0.020  1.090
 4U8  C11  H24  single    0.970  0.020  1.090
 4U8  C11  H25  single    0.970  0.020  1.090
 4U8  C11  H26  single    0.970  0.020  1.090
 4U8  C10  H27  single    0.970  0.020  1.090
 4U8  C10  H28  single    0.970  0.020  1.090
 4U8  C10  H29  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
 4U8  C25  O1   C22  120.66  3.000
 4U8  H1   C7   C8   118.24  3.000
 4U8  H1   C7   C6   120.00  3.000
 4U8  C8   C7   C6   121.76  3.000
 4U8  H2   O2   C28  109.82  3.000
 4U8  C9   C6   C5   123.24  3.000
 4U8  C5   C6   C7   116.91  3.000
 4U8  C9   C6   C7   119.85  3.000
 4U8  H3   C1   C18  118.45  3.000
 4U8  H3   C1   C2   118.99  3.000
 4U8  C18  C1   C2   122.54  3.000
 4U8  C17  N1   C19  123.10  3.000
 4U8  C19  N1   C16  128.63  3.000
 4U8  C17  N1   C16  108.00  3.000
 4U8  H4   C5   C4   117.94  3.000
 4U8  H4   C5   C6   120.49  3.000
 4U8  C4   C5   C6   121.57  3.000
 4U8  H5   C4   C3   120.02  3.000
 4U8  H5   C4   C5   118.69  3.000
 4U8  C3   C4   C5   121.29  3.000
 4U8  C8   C3   C2   121.13  3.000
 4U8  C2   C3   C4   121.52  3.000
 4U8  C8   C3   C4   117.34  3.000
 4U8  C13  C2   C3   120.79  3.000
 4U8  C13  C2   C1   119.25  3.000
 4U8  C3   C2   C1   119.96  3.000
 4U8  C15  C16  C28  123.90  3.000
 4U8  C28  C16  N1   126.40  3.000
 4U8  C15  C16  N1   109.63  3.000
 4U8  H6   C15  C14  127.19  3.000
 4U8  H6   C15  C16  125.62  3.000
 4U8  C14  C15  C16  107.17  3.000
 4U8  C20  C19  C24  119.63  3.000
 4U8  C24  C19  N1   119.88  3.000
 4U8  C20  C19  N1   120.45  3.000
 4U8  H7   C24  C23  119.30  3.000
 4U8  H7   C24  C19  120.02  3.000
 4U8  C23  C24  C19  120.68  3.000
 4U8  H8   C23  C22  121.78  3.000
 4U8  H8   C23  C24  118.31  3.000
 4U8  C22  C23  C24  119.92  3.000
 4U8  C21  C22  C23  119.05  3.000
 4U8  C23  C22  O1   125.07  3.000
 4U8  C21  C22  O1   115.88  3.000
 4U8  H9   C25  C26  109.91  3.000
 4U8  H9   C25  C27  108.45  3.000
 4U8  C26  C25  C27  111.80  3.000
 4U8  H9   C25  O1   109.13  3.000
 4U8  C27  C25  O1   106.35  3.000
 4U8  C26  C25  O1   111.09  3.000
 4U8  H12  C27  H11  107.92  3.000
 4U8  H12  C27  H10  108.66  3.000
 4U8  H11  C27  H10  107.83  3.000
 4U8  H12  C27  C25  111.47  3.000
 4U8  H11  C27  C25  109.62  3.000
 4U8  H10  C27  C25  111.22  3.000
 4U8  H15  C26  H14  107.47  3.000
 4U8  H15  C26  H13  107.94  3.000
 4U8  H14  C26  H13  108.20  3.000
 4U8  H15  C26  C25  109.54  3.000
 4U8  H14  C26  C25  112.79  3.000
 4U8  H13  C26  C25  110.74  3.000
 4U8  H16  C21  C20  120.04  3.000
 4U8  H16  C21  C22  119.36  3.000
 4U8  C20  C21  C22  120.59  3.000
 4U8  H17  C20  C21  119.76  3.000
 4U8  H17  C20  C19  120.12  3.000
 4U8  C21  C20  C19  120.12  3.000
 4U8  C14  C17  C18  121.45  3.000
 4U8  C14  C17  N1   108.56  3.000
 4U8  C18  C17  N1   129.99  3.000
 4U8  H18  C18  C17  121.78  3.000
 4U8  H18  C18  C1   120.78  3.000
 4U8  C17  C18  C1   117.43  3.000
 4U8  C13  C14  C17  119.78  3.000
 4U8  C17  C14  C15  106.63  3.000
 4U8  C13  C14  C15  133.59  3.000
 4U8  H19  C13  C14  119.78  3.000
 4U8  H19  C13  C2   120.68  3.000
 4U8  C14  C13  C2   119.53  3.000
 4U8  H20  C8   C3   119.93  3.000
 4U8  H20  C8   C7   118.92  3.000
 4U8  C3   C8   C7   121.13  3.000
 4U8  C10  C9   C11  108.33  3.000
 4U8  C11  C9   C12  108.25  3.000
 4U8  C10  C9   C12  109.38  3.000
 4U8  C12  C9   C6   109.05  3.000
 4U8  C11  C9   C6   112.44  3.000
 4U8  C10  C9   C6   109.34  3.000
 4U8  H23  C12  H22  107.63  3.000
 4U8  H23  C12  H21  107.79  3.000
 4U8  H22  C12  H21  107.80  3.000
 4U8  H23  C12  C9   111.99  3.000
 4U8  H22  C12  C9   110.37  3.000
 4U8  H21  C12  C9   111.08  3.000
 4U8  H26  C11  H25  107.38  3.000
 4U8  H26  C11  H24  108.05  3.000
 4U8  H25  C11  H24  107.50  3.000
 4U8  H26  C11  C9   112.03  3.000
 4U8  H25  C11  C9   109.44  3.000
 4U8  H24  C11  C9   112.23  3.000
 4U8  H29  C10  H28  107.91  3.000
 4U8  H29  C10  H27  107.75  3.000
 4U8  H28  C10  H27  107.42  3.000
 4U8  H29  C10  C9   111.16  3.000
 4U8  H28  C10  C9   110.31  3.000
 4U8  H27  C10  C9   112.12  3.000
 4U8  C16  C28  O3   122.07  3.000
 4U8  O3   C28  O2   123.85  3.000
 4U8  C16  C28  O2   114.06  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
 4U8  CONST_01  C4   C5   C6   C7      0.00   0.0  0
 4U8  CONST_02  C4   C3   C8   C7      0.00   0.0  0
 4U8  CONST_03  C2   C3   C8   C7    180.00   0.0  0
 4U8  CONST_04  C3   C8   C7   C6      0.00   0.0  0
 4U8  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 4U8  CONST_08  C14  C13  C2   C1      0.00   0.0  0
 4U8  CONST_09  C14  C17  C18  C1      0.00   0.0  0
 4U8  CONST_10  N1   C17  C18  C1    180.00   0.0  0
 4U8  CONST_11  C13  C14  C17  N1    180.00   0.0  0
 4U8  CONST_12  C15  C14  C17  N1      0.00   0.0  0
 4U8  CONST_13  C14  C15  C16  N1      0.00   0.0  0
 4U8  CONST_14  C21  C20  C19  N1    180.00   0.0  0
 4U8  CONST_15  C23  C24  C19  N1    180.00   0.0  0
 4U8  CONST_16  C8   C7   C6   C5      0.00   0.0  0
 4U8  CONST_17  C8   C3   C4   C5      0.00   0.0  0
 4U8  CONST_18  C2   C3   C4   C5    180.00   0.0  0
 4U8  CONST_20  C18  C1   C2   C3    180.00   0.0  0
 4U8  CONST_21  C14  C13  C2   C3    180.00   0.0  0
 4U8  CONST_22  C17  C18  C1   C2      0.00   0.0  0
 4U8  CONST_23  C17  C14  C13  C2      0.00   0.0  0
 4U8  CONST_24  C15  C14  C13  C2    180.00   0.0  0
 4U8  CONST_25  C13  C14  C15  C16   180.00   0.0  0
 4U8  CONST_26  C17  C14  C15  C16     0.00   0.0  0
 4U8  CONST_27  C18  C17  N1   C16   180.00   0.0  0
 4U8  CONST_28  C14  C17  N1   C16     0.00   0.0  0
 4U8  CONST_31  C18  C17  C14  C15   180.00   0.0  0
 4U8  CONST_32  C17  N1   C16  C15     0.00   0.0  0
 4U8  CONST_33  C19  N1   C16  C15   180.00   0.0  0
 4U8  CONST_34  C18  C17  N1   C19     0.00   0.0  0
 4U8  CONST_35  C14  C17  N1   C19   180.00   0.0  0
 4U8  CONST_36  C22  C21  C20  C19     0.00   0.0  0
 4U8  CONST_37  C22  C23  C24  C19     0.00   0.0  0
 4U8  CONST_39  C21  C20  C19  C24     0.00   0.0  0
 4U8  CONST_40  C21  C22  C23  C24     0.00   0.0  0
 4U8  CONST_41  C20  C19  C24  C23     0.00   0.0  0
 4U8  CONST_42  C20  C21  C22  C23     0.00   0.0  0
 4U8  CONST_44  C13  C2   C1   C18     0.00   0.0  0
 4U8  CONST_45  C13  C14  C17  C18     0.00   0.0  0
 4U8  CONST_47  C20  C21  C22  O1    180.00   0.0  0
 4U8  CONST_48  C24  C23  C22  O1    180.00   0.0  0
 4U8  CONST_49  C9   C6   C5   C4    180.00   0.0  0
 4U8  CONST_50  C14  C15  C16  C28   180.00   0.0  0
 4U8  CONST_51  C17  N1   C16  C28   180.00   0.0  0
 4U8  CONST_52  C19  N1   C16  C28     0.00   0.0  0
 4U8  CONST_53  C9   C6   C7   C8    180.00   0.0  0
 4U8  CONST_54  H4   C5   C6   C7    180.00   0.0  0
 4U8  CONST_55  H20  C8   C7   C6    180.00   0.0  0
 4U8  CONST_56  H5   C4   C5   C6    180.00   0.0  0
 4U8  CONST_57  H19  C13  C2   C1    180.00   0.0  0
 4U8  CONST_58  H18  C18  C17  N1      0.00   0.0  0
 4U8  CONST_59  H6   C15  C16  N1    180.00   0.0  0
 4U8  CONST_60  H17  C20  C19  N1      0.00   0.0  0
 4U8  CONST_61  H7   C24  C19  N1      0.00   0.0  0
 4U8  CONST_62  H1   C7   C6   C5    180.00   0.0  0
 4U8  CONST_63  H3   C1   C2   C3      0.00   0.0  0
 4U8  CONST_64  H16  C21  C20  C19   180.00   0.0  0
 4U8  CONST_65  H8   C23  C24  C19   180.00   0.0  0
 4U8  CONST_66  H2   O2   C28  C16   180.00   0.0  0
 4U8  Var_01    C10  C9   C6   C7    -56.82  30.0  3
 4U8  Var_02    C15  C16  C28  O2    167.23  30.0  3
 4U8  Var_03    C21  C22  O1   C25  -179.19  30.0  2
 4U8  Var_04    C26  C25  O1   C22   -79.21  30.0  1
 4U8  Var_05    H27  C10  C9   C6     60.84  30.0  3
 4U8  Var_06    H24  C11  C9   C6     60.22  30.0  3
 4U8  Var_07    H21  C12  C9   C6     62.39  30.0  3
 4U8  Var_08    H13  C26  C25  O1    -63.21  30.0  3
 4U8  Var_09    H10  C27  C25  O1     62.17  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
 4U8  plan-1  C7   0.020
 4U8  plan-1  C6   0.020
 4U8  plan-1  C5   0.020
 4U8  plan-1  C4   0.020
 4U8  plan-1  C3   0.020
 4U8  plan-1  C2   0.020
 4U8  plan-1  C8   0.020
 4U8  plan-1  C9   0.020
 4U8  plan-1  H1   0.020
 4U8  plan-1  H4   0.020
 4U8  plan-1  H5   0.020
 4U8  plan-1  H20  0.020
 4U8  plan-2  O1   0.020
 4U8  plan-2  N1   0.020
 4U8  plan-2  C19  0.020
 4U8  plan-2  C24  0.020
 4U8  plan-2  C23  0.020
 4U8  plan-2  C22  0.020
 4U8  plan-2  C21  0.020
 4U8  plan-2  C20  0.020
 4U8  plan-2  H7   0.020
 4U8  plan-2  H8   0.020
 4U8  plan-2  H16  0.020
 4U8  plan-2  H17  0.020
 4U8  plan-3  C1   0.020
 4U8  plan-3  N1   0.020
 4U8  plan-3  C3   0.020
 4U8  plan-3  C2   0.020
 4U8  plan-3  C16  0.020
 4U8  plan-3  C15  0.020
 4U8  plan-3  C19  0.020
 4U8  plan-3  C17  0.020
 4U8  plan-3  C18  0.020
 4U8  plan-3  C14  0.020
 4U8  plan-3  C13  0.020
 4U8  plan-3  H3   0.020
 4U8  plan-3  H6   0.020
 4U8  plan-3  H18  0.020
 4U8  plan-3  H19  0.020
 4U8  plan-3  C28  0.020
 4U8  plan-4  O2   0.020
 4U8  plan-4  O3   0.020
 4U8  plan-4  C16  0.020
 4U8  plan-4  H2   0.020
 4U8  plan-4  C28  0.020

