# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 10:15:13 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: [(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccc(cc1Cl)N2[C@@H]([C@@H](CC(O)=O)c3ccc(F)cc3C2=O)c4ccc5OCCOc5c4
#
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
 K5S  K5S  '[(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid'  ligand  64  37  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K5S
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
 K5S  F    F   F     0  -0.312   4.7695  -2.4740  -3.2716
 K5S  C28  C   CR6   0   0.544   4.0856  -2.0997  -2.1800
 K5S  C    C   CR16  0  -0.396   4.7849  -1.6835  -1.0628
 K5S  C27  C   CR16  0  -0.443   2.7087  -2.1361  -2.2121
 K5S  C26  C   CR6   0  -0.059   2.0109  -1.7332  -1.0787
 K5S  C2   C   CR6   0   0.159   2.6848  -1.3215   0.0705
 K5S  C1   C   CR16  0  -0.298   4.0735  -1.2990   0.0637
 K5S  C25  C   C     0   0.508   0.5231  -1.7449  -1.1264
 K5S  O4   O   O     0  -0.454  -0.0902  -2.3686  -1.9755
 K5S  N    N   NT    0  -0.588  -0.1025  -1.0024  -0.1755
 K5S  C15  C   CR6   0   0.295  -1.5217  -0.9841  -0.1361
 K5S  C24  C   CR16  0  -0.203  -2.2202   0.1482  -0.5161
 K5S  C23  C   CR6   0  -0.134  -3.6059   0.1800  -0.4223
 K5S  CL   CL  CL    0  -0.125  -4.3188   1.6879  -0.9251
 K5S  C18  C   CR6   0   0.270  -4.3606  -0.9094   0.0313
 K5S  C19  C   CT    0  -0.174  -5.8885  -0.9314   0.1599
 K5S  C22  C   CH3   0  -0.635  -6.5572  -0.7027  -1.2049
 K5S  C21  C   CH3   0  -0.674  -6.3896  -2.2897   0.6660
 K5S  C20  C   CH3   0  -0.635  -6.3559   0.1166   1.1818
 K5S  C17  C   CR16  0  -0.354  -3.6081  -2.0329   0.3902
 K5S  C16  C   CR16  0  -0.238  -2.2270  -2.0834   0.3212
 K5S  C6   C   CH1   0  -0.205   0.6200  -0.1884   0.7973
 K5S  C3   C   CH1   0  -0.334   1.8675  -0.9417   1.2726
 K5S  C4   C   CH2   0  -0.572   1.4687  -2.1668   2.0994
 K5S  C5   C   C     0   0.558   2.6273  -2.8179   2.8055
 K5S  O1   O   O     0  -0.436   3.6437  -2.2541   3.1262
 K5S  O    O   OH1   0  -0.589   2.3831  -4.0924   3.0798
 K5S  C7   C   CR6   0   0.173   0.9585   1.2019   0.2998
 K5S  C14  C   CR16  0  -0.421   1.2166   2.1813   1.2522
 K5S  C13  C   CR6   0   0.339   1.5680   3.4702   0.8827
 K5S  C10  C   CR6   0   0.308   1.6521   3.8020  -0.4747
 K5S  C9   C   CR16  0  -0.352   1.3968   2.8258  -1.4258
 K5S  C8   C   CR16  0  -0.323   1.0598   1.5352  -1.0451
 K5S  O3   O   O2    0  -0.480   1.8166   4.3768   1.8558
 K5S  C12  C   CH2   0  -0.228   2.4888   5.5447   1.4072
 K5S  C11  C   CH2   0  -0.227   1.8697   6.0429   0.1242
 K5S  O2   O   O2    0  -0.479   1.9698   5.0511  -0.8869
 K5S  H1   H   HCR6  0   0.288   5.8666  -1.6573  -1.0714
 K5S  H2   H   HCR6  0   0.284   2.1874  -2.4590  -3.1037
 K5S  H3   H   HCR6  0   0.270   4.6106  -0.9730   0.9435
 K5S  H4   H   HCR6  0   0.285  -1.6906   1.0147  -0.8878
 K5S  H5   H   HCH3  0   0.229  -6.2251  -1.4488  -1.9290
 K5S  H6   H   HCH3  0   0.229  -7.6389  -0.8051  -1.0984
 K5S  H7   H   HCH3  0   0.233  -6.3633   0.2821  -1.6213
 K5S  H8   H   HCH3  0   0.235  -6.0020  -2.5368   1.6553
 K5S  H9   H   HCH3  0   0.245  -7.4764  -2.2526   0.7460
 K5S  H10  H   HCH3  0   0.236  -6.1430  -3.1048  -0.0167
 K5S  H11  H   HCH3  0   0.232  -6.0930   1.1352   0.9075
 K5S  H12  H   HCH3  0   0.230  -7.4429   0.0727   1.2765
 K5S  H13  H   HCH3  0   0.229  -5.9312  -0.0892   2.1662
 K5S  H14  H   HCR6  0   0.271  -4.1119  -2.9159   0.7506
 K5S  H15  H   HCR6  0   0.264  -1.7055  -2.9782   0.6354
 K5S  H16  H   HCH1  0   0.292  -0.0466  -0.0804   1.6568
 K5S  H17  H   HCH1  0   0.298   2.4391  -0.2603   1.9058
 K5S  H18  H   HCH2  0   0.304   0.7623  -1.8622   2.8808
 K5S  H19  H   HCH2  0   0.280   0.9443  -2.9073   1.4926
 K5S  H20  H   HOH1  0   0.482   3.1226  -4.4748   3.5764
 K5S  H21  H   HCR6  0   0.262   1.1459   1.9497   2.3099
 K5S  H22  H   HCR6  0   0.269   1.4636   3.0842  -2.4752
 K5S  H23  H   HCR6  0   0.254   0.8648   0.8081  -1.8217
 K5S  H24  H   HCH2  0   0.262   2.3923   6.2932   2.1919
 K5S  H25  H   HCH2  0   0.245   3.5532   5.3324   1.2610
 K5S  H26  H   HCH2  0   0.244   0.8201   6.3106   0.2855
 K5S  H27  H   HCH2  0   0.262   2.3983   6.9246  -0.2348

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
 K5S  O1   C5   double    1.206  0.020  1.206
 K5S  C5   O    single    1.326  0.020  1.326
 K5S  C5   C4   single    1.505  0.020  1.505
 K5S  C20  C19  single    1.537  0.020  1.537
 K5S  C4   C3   single    1.531  0.020  1.531
 K5S  C17  C16  aromatic  1.384  0.020  1.384
 K5S  C17  C18  aromatic  1.399  0.020  1.399
 K5S  C16  C15  aromatic  1.384  0.020  1.384
 K5S  C22  C19  single    1.537  0.020  1.537
 K5S  C19  C18  single    1.534  0.020  1.534
 K5S  C19  C21  single    1.534  0.020  1.534
 K5S  C18  C23  aromatic  1.401  0.020  1.401
 K5S  C3   C6   single    1.533  0.020  1.533
 K5S  C3   C2   single    1.502  0.020  1.502
 K5S  C15  N    single    1.420  0.020  1.420
 K5S  C15  C24  aromatic  1.384  0.020  1.384
 K5S  C6   N    single    1.460  0.020  1.460
 K5S  C6   C7   single    1.515  0.020  1.515
 K5S  N    C25  single    1.359  0.020  1.359
 K5S  C2   C1   aromatic  1.389  0.020  1.389
 K5S  C2   C26  aromatic  1.394  0.020  1.394
 K5S  C23  C24  aromatic  1.389  0.020  1.389
 K5S  C23  CL   single    1.742  0.020  1.742
 K5S  C25  O4   double    1.219  0.020  1.219
 K5S  C25  C26  single    1.489  0.020  1.489
 K5S  C1   C    aromatic  1.387  0.020  1.387
 K5S  C26  C27  aromatic  1.391  0.020  1.391
 K5S  C    C28  aromatic  1.382  0.020  1.382
 K5S  C27  C28  aromatic  1.378  0.020  1.378
 K5S  C7   C14  aromatic  1.390  0.020  1.390
 K5S  C7   C8   aromatic  1.389  0.020  1.389
 K5S  C14  C13  aromatic  1.386  0.020  1.386
 K5S  C28  F    single    1.341  0.020  1.341
 K5S  C8   C9   aromatic  1.387  0.020  1.387
 K5S  C13  O3   single    1.353  0.020  1.353
 K5S  C13  C10  aromatic  1.400  0.020  1.400
 K5S  O3   C12  single    1.420  0.020  1.420
 K5S  C9   C10  aromatic  1.387  0.020  1.387
 K5S  C10  O2   single    1.353  0.020  1.353
 K5S  C12  C11  single    1.509  0.020  1.509
 K5S  O2   C11  single    1.420  0.020  1.420
 K5S  C    H1   single    0.930  0.020  1.080
 K5S  C27  H2   single    0.930  0.020  1.080
 K5S  C1   H3   single    0.930  0.020  1.080
 K5S  C24  H4   single    0.930  0.020  1.080
 K5S  C22  H5   single    0.970  0.020  1.090
 K5S  C22  H6   single    0.970  0.020  1.090
 K5S  C22  H7   single    0.970  0.020  1.090
 K5S  C21  H8   single    0.970  0.020  1.090
 K5S  C21  H9   single    0.970  0.020  1.090
 K5S  C21  H10  single    0.970  0.020  1.090
 K5S  C20  H11  single    0.970  0.020  1.090
 K5S  C20  H12  single    0.970  0.020  1.090
 K5S  C20  H13  single    0.970  0.020  1.090
 K5S  C17  H14  single    0.930  0.020  1.080
 K5S  C16  H15  single    0.930  0.020  1.080
 K5S  C6   H16  single    0.970  0.020  1.090
 K5S  C3   H17  single    0.970  0.020  1.090
 K5S  C4   H18  single    0.970  0.020  1.090
 K5S  C4   H19  single    0.970  0.020  1.090
 K5S  O    H20  single    0.850  0.020  0.980
 K5S  C14  H21  single    0.930  0.020  1.080
 K5S  C9   H22  single    0.930  0.020  1.080
 K5S  C8   H23  single    0.930  0.020  1.080
 K5S  C12  H24  single    0.970  0.020  1.090
 K5S  C12  H25  single    0.970  0.020  1.090
 K5S  C11  H26  single    0.970  0.020  1.090
 K5S  C11  H27  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
 K5S  C27  C28  C    122.17  3.000
 K5S  C27  C28  F    118.90  3.000
 K5S  C    C28  F    118.93  3.000
 K5S  H1   C    C1   120.84  3.000
 K5S  H1   C    C28  120.44  3.000
 K5S  C1   C    C28  118.72  3.000
 K5S  H2   C27  C26  121.08  3.000
 K5S  H2   C27  C28  120.57  3.000
 K5S  C26  C27  C28  118.35  3.000
 K5S  C25  C26  C2   120.78  3.000
 K5S  C25  C26  C27  118.24  3.000
 K5S  C2   C26  C27  120.98  3.000
 K5S  C3   C2   C1   122.94  3.000
 K5S  C1   C2   C26  118.95  3.000
 K5S  C3   C2   C26  118.11  3.000
 K5S  H3   C1   C2   119.85  3.000
 K5S  H3   C1   C    119.32  3.000
 K5S  C2   C1   C    120.83  3.000
 K5S  N    C25  O4   122.36  3.000
 K5S  O4   C25  C26  121.95  3.000
 K5S  N    C25  C26  115.69  3.000
 K5S  C6   N    C15  117.97  3.000
 K5S  C6   N    C25  122.89  3.000
 K5S  C15  N    C25  119.12  3.000
 K5S  C16  C15  C24  118.91  3.000
 K5S  C24  C15  N    120.50  3.000
 K5S  C16  C15  N    120.56  3.000
 K5S  H4   C24  C23  119.56  3.000
 K5S  H4   C24  C15  120.19  3.000
 K5S  C23  C24  C15  120.25  3.000
 K5S  C18  C23  CL   123.10  3.000
 K5S  CL   C23  C24  114.11  3.000
 K5S  C18  C23  C24  122.78  3.000
 K5S  C17  C18  C19  120.19  3.000
 K5S  C19  C18  C23  125.11  3.000
 K5S  C17  C18  C23  114.70  3.000
 K5S  C20  C19  C21  106.57  3.000
 K5S  C21  C19  C22  106.42  3.000
 K5S  C20  C19  C22  110.91  3.000
 K5S  C21  C19  C18  111.47  3.000
 K5S  C22  C19  C18  110.91  3.000
 K5S  C20  C19  C18  110.43  3.000
 K5S  H7   C22  H6   107.40  3.000
 K5S  H7   C22  H5   108.12  3.000
 K5S  H6   C22  H5   107.58  3.000
 K5S  H7   C22  C19  113.42  3.000
 K5S  H6   C22  C19  109.30  3.000
 K5S  H5   C22  C19  110.80  3.000
 K5S  H10  C21  H9   107.25  3.000
 K5S  H10  C21  H8   108.53  3.000
 K5S  H9   C21  H8   107.17  3.000
 K5S  H10  C21  C19  112.41  3.000
 K5S  H9   C21  C19  108.65  3.000
 K5S  H8   C21  C19  112.57  3.000
 K5S  H13  C20  H12  107.54  3.000
 K5S  H13  C20  H11  108.06  3.000
 K5S  H12  C20  H11  107.47  3.000
 K5S  H13  C20  C19  110.66  3.000
 K5S  H12  C20  C19  109.45  3.000
 K5S  H11  C20  C19  113.43  3.000
 K5S  H14  C17  C16  116.93  3.000
 K5S  H14  C17  C18  119.47  3.000
 K5S  C16  C17  C18  123.60  3.000
 K5S  H15  C16  C17  119.78  3.000
 K5S  H15  C16  C15  120.47  3.000
 K5S  C17  C16  C15  119.75  3.000
 K5S  H16  C6   C7   107.68  3.000
 K5S  H16  C6   C3   107.52  3.000
 K5S  C7   C6   C3   111.78  3.000
 K5S  H16  C6   N    106.10  3.000
 K5S  C7   C6   N    113.79  3.000
 K5S  C3   C6   N    109.60  3.000
 K5S  H17  C3   C4   108.82  3.000
 K5S  H17  C3   C6   107.41  3.000
 K5S  C4   C3   C6   110.41  3.000
 K5S  H17  C3   C2   109.70  3.000
 K5S  C6   C3   C2   108.60  3.000
 K5S  C4   C3   C2   111.81  3.000
 K5S  H19  C4   H18  105.97  3.000
 K5S  H19  C4   C5   109.71  3.000
 K5S  H18  C4   C5   106.36  3.000
 K5S  H19  C4   C3   111.58  3.000
 K5S  H18  C4   C3   109.29  3.000
 K5S  C5   C4   C3   113.52  3.000
 K5S  O    C5   O1   123.34  3.000
 K5S  O    C5   C4   111.77  3.000
 K5S  O1   C5   C4   124.85  3.000
 K5S  H20  O    C5   110.15  3.000
 K5S  C8   C7   C14  118.73  3.000
 K5S  C8   C7   C6   123.67  3.000
 K5S  C14  C7   C6   117.58  3.000
 K5S  H21  C14  C13  118.35  3.000
 K5S  H21  C14  C7   120.35  3.000
 K5S  C13  C14  C7   121.30  3.000
 K5S  O3   C13  C10  121.84  3.000
 K5S  C10  C13  C14  119.61  3.000
 K5S  O3   C13  C14  118.55  3.000
 K5S  O2   C10  C9   118.96  3.000
 K5S  O2   C10  C13  121.89  3.000
 K5S  C9   C10  C13  119.15  3.000
 K5S  H22  C9   C8   120.20  3.000
 K5S  H22  C9   C10  119.04  3.000
 K5S  C8   C9   C10  120.76  3.000
 K5S  H23  C8   C9   118.18  3.000
 K5S  H23  C8   C7   121.38  3.000
 K5S  C9   C8   C7   120.44  3.000
 K5S  C12  O3   C13  114.25  3.000
 K5S  H25  C12  H24  108.40  3.000
 K5S  H25  C12  C11  110.44  3.000
 K5S  H24  C12  C11  110.45  3.000
 K5S  H25  C12  O3   110.05  3.000
 K5S  H24  C12  O3   107.20  3.000
 K5S  C11  C12  O3   110.24  3.000
 K5S  H27  C11  H26  108.41  3.000
 K5S  H27  C11  O2   107.25  3.000
 K5S  H26  C11  O2   110.07  3.000
 K5S  H27  C11  C12  110.40  3.000
 K5S  H26  C11  C12  110.41  3.000
 K5S  O2   C11  C12  110.24  3.000
 K5S  C11  O2   C10  114.29  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
 K5S  CONST_01  C2   C1   C    C28     0.00   0.0  0
 K5S  CONST_02  C2   C26  C27  C28     0.00   0.0  0
 K5S  CONST_03  C26  C2   C1   C       0.00   0.0  0
 K5S  CONST_04  C26  C27  C28  C       0.00   0.0  0
 K5S  CONST_05  C1   C2   C26  C27     0.00   0.0  0
 K5S  CONST_06  C1   C    C28  C27     0.00   0.0  0
 K5S  CONST_07  C18  C17  C16  C15     0.00   0.0  0
 K5S  CONST_08  C18  C23  C24  C15     0.00   0.0  0
 K5S  CONST_09  C17  C16  C15  C24     0.00   0.0  0
 K5S  CONST_10  C17  C18  C23  C24     0.00   0.0  0
 K5S  CONST_11  C16  C17  C18  C23     0.00   0.0  0
 K5S  CONST_12  C16  C15  C24  C23     0.00   0.0  0
 K5S  CONST_13  C10  C13  C14  C7      0.00   0.0  0
 K5S  CONST_14  C10  C9   C8   C7      0.00   0.0  0
 K5S  CONST_15  C9   C8   C7   C14     0.00   0.0  0
 K5S  CONST_16  C9   C10  C13  C14     0.00   0.0  0
 K5S  CONST_17  C8   C7   C14  C13     0.00   0.0  0
 K5S  CONST_18  C8   C9   C10  C13     0.00   0.0  0
 K5S  CONST_19  C17  C16  C15  N     180.00   0.0  0
 K5S  CONST_20  C23  C24  C15  N     180.00   0.0  0
 K5S  CONST_21  C13  C14  C7   C6    180.00   0.0  0
 K5S  CONST_22  C9   C8   C7   C6    180.00   0.0  0
 K5S  CONST_23  C15  N    C25  C26   180.00   0.0  0
 K5S  CONST_24  C6   N    C25  C26     0.00   0.0  0
 K5S  CONST_25  C1   C    C28  F     180.00   0.0  0
 K5S  CONST_26  C26  C27  C28  F     180.00   0.0  0
 K5S  CONST_27  CL   C23  C24  C15   180.00   0.0  0
 K5S  CONST_28  C19  C18  C23  C24   180.00   0.0  0
 K5S  CONST_29  C17  C18  C23  CL    180.00   0.0  0
 K5S  CONST_30  C16  C17  C18  C19   180.00   0.0  0
 K5S  CONST_31  C15  N    C25  O4      0.00   0.0  0
 K5S  CONST_32  C6   N    C25  O4    180.00   0.0  0
 K5S  CONST_33  H3   C1   C    C28   180.00   0.0  0
 K5S  CONST_34  H2   C27  C28  C     180.00   0.0  0
 K5S  CONST_35  H1   C    C28  C27   180.00   0.0  0
 K5S  CONST_36  H15  C16  C15  N       0.00   0.0  0
 K5S  CONST_37  H4   C24  C15  N       0.00   0.0  0
 K5S  CONST_38  H14  C17  C16  C15   180.00   0.0  0
 K5S  CONST_39  H21  C14  C7   C6      0.00   0.0  0
 K5S  CONST_40  H23  C8   C7   C6      0.00   0.0  0
 K5S  CONST_41  H22  C9   C8   C7    180.00   0.0  0
 K5S  CONST_42  H20  O    C5   C4    180.00   0.0  0
 K5S  Var_01    N    C25  C26  C27  -161.87  30.0  1
 K5S  Var_02    C16  C15  N    C25    73.35  30.0  2
 K5S  Var_03    C11  C12  O3   C13    44.74  30.0  1
 K5S  Var_04    C12  C11  O2   C10    44.53  30.0  1
 K5S  Var_05    O2   C11  C12  O3    -60.33  30.0  1
 K5S  Var_06    C20  C19  C18  C23   -62.68  30.0  3
 K5S  Var_07    O1   C5   C4   C3     25.66  30.0  2
 K5S  Var_08    H11  C20  C19  C18    61.20  30.0  3
 K5S  Var_09    H5   C22  C19  C18    56.99  30.0  3
 K5S  Var_10    H8   C21  C19  C18    61.11  30.0  3

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
 K5S  chir_01  C6  C3  N   C7  positiv
 K5S  chir_02  C3  C4  C6  C2  positiv

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
 K5S  plan-1  N    0.020
 K5S  plan-1  C15  0.020
 K5S  plan-1  C24  0.020
 K5S  plan-1  C23  0.020
 K5S  plan-1  CL   0.020
 K5S  plan-1  C18  0.020
 K5S  plan-1  C19  0.020
 K5S  plan-1  C17  0.020
 K5S  plan-1  C16  0.020
 K5S  plan-1  H4   0.020
 K5S  plan-1  H14  0.020
 K5S  plan-1  H15  0.020
 K5S  plan-2  F    0.020
 K5S  plan-2  C28  0.020
 K5S  plan-2  C    0.020
 K5S  plan-2  C27  0.020
 K5S  plan-2  C26  0.020
 K5S  plan-2  C2   0.020
 K5S  plan-2  C1   0.020
 K5S  plan-2  C25  0.020
 K5S  plan-2  C3   0.020
 K5S  plan-2  H1   0.020
 K5S  plan-2  H2   0.020
 K5S  plan-2  H3   0.020
 K5S  plan-3  C6   0.020
 K5S  plan-3  C7   0.020
 K5S  plan-3  C14  0.020
 K5S  plan-3  C13  0.020
 K5S  plan-3  C10  0.020
 K5S  plan-3  C9   0.020
 K5S  plan-3  C8   0.020
 K5S  plan-3  O3   0.020
 K5S  plan-3  O2   0.020
 K5S  plan-3  H21  0.020
 K5S  plan-3  H22  0.020
 K5S  plan-3  H23  0.020
 K5S  plan-4  C26  0.020
 K5S  plan-4  C25  0.020
 K5S  plan-4  O4   0.020
 K5S  plan-4  N    0.020
 K5S  plan-4  C15  0.020
 K5S  plan-4  C6   0.020
 K5S  plan-5  C4   0.020
 K5S  plan-5  C5   0.020
 K5S  plan-5  O1   0.020
 K5S  plan-5  O    0.020
 K5S  plan-5  H20  0.020

