# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 10:01:34 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: (4aR,6aR,12aS,12bS)-4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-trimethoxyphenyl)-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc(OC)c1OC)C2=CC3=C(C[C@@]4(O)[C@@](C)(CC[C@@]5(O)C(C)(C)C=CC(=O)[C@]45C)O3)C(=O)O2
#
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
 1YK  1YK  (4aR,6aR,12aS,12bS)-4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-trimethoxyphenyl)-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione  ligand  72  38  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1YK
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
 1YK  C26  C  CH3   0  -0.687   2.1905   1.3851   2.1417
 1YK  C14  C  CT    0   0.210   2.1877   1.1698   0.6284
 1YK  C15  C  CH2   0  -0.437   3.0283   2.2447  -0.0421
 1YK  C16  C  CH2   0  -0.515   4.5069   2.0067   0.2324
 1YK  C17  C  CR6   0   0.267   4.9842   0.6627  -0.3124
 1YK  C18  C  CR6   0  -0.260   4.1389  -0.5291   0.2617
 1YK  C13  C  CT    0   0.246   2.5897  -0.2531   0.1347
 1YK  C12  C  CH2   0  -0.524   1.7092  -1.2508   0.9082
 1YK  C11  C  CR6   0  -0.258   0.2805  -0.8347   0.7479
 1YK  C10  C  CR6   0   0.551  -0.0588   0.4373   0.3799
 1YK  C9   C  CR16  0  -0.521  -1.4187   0.7957   0.1433
 1YK  C8   C  CR6   0   0.412  -2.3701  -0.1413   0.3255
 1YK  O6   O  O     0  -0.464  -2.0415  -1.3821   0.7121
 1YK  C7   C  CR6   0   0.505  -0.7512  -1.8016   0.9271
 1YK  O7   O  O     0  -0.455  -0.6137  -2.9603   1.2532
 1YK  C1   C  CR6   0   0.078  -3.8089   0.0467   0.1147
 1YK  C6   C  CR16  0  -0.455  -4.6126  -1.0466  -0.1997
 1YK  C5   C  CR6   0   0.357  -5.9703  -0.8536  -0.4370
 1YK  C4   C  CR6   0   0.181  -6.5231   0.4275  -0.3568
 1YK  C3   C  CR6   0   0.369  -5.7114   1.5158  -0.0203
 1YK  C2   C  CR16  0  -0.494  -4.3537   1.3251   0.2117
 1YK  O3   O  O2    0  -0.462  -6.3350   2.7005   0.0582
 1YK  C27  C  CH3   0  -0.442  -5.5669   3.8502   0.3572
 1YK  O4   O  O2    0  -0.478  -7.8392   0.6178  -0.6164
 1YK  C28  C  CH3   0  -0.410  -8.6897   0.4803   0.5168
 1YK  O5   O  O2    0  -0.462  -6.8277  -1.8333  -0.7614
 1YK  C29  C  CH3   0  -0.442  -6.3393  -3.1581  -0.8550
 1YK  O8   O  O2    0  -0.475   0.8271   1.4038   0.1975
 1YK  O9   O  OH1   0  -0.668   2.1763  -0.2719  -1.2098
 1YK  C19  C  CR6   0   0.451   4.5694  -1.7337  -0.5785
 1YK  O1   O  O     0  -0.426   3.7946  -2.5340  -1.0694
 1YK  C20  C  CR16  0  -0.345   6.0220  -1.9383  -0.6744
 1YK  C21  C  CR16  0  -0.107   6.8908  -0.9607  -0.4145
 1YK  C22  C  CR6   0  -0.144   6.5273   0.4646  -0.1165
 1YK  C24  C  CH3   0  -0.689   7.3195   1.3068  -1.1409
 1YK  C23  C  CH3   0  -0.667   7.0605   0.8918   1.2623
 1YK  C25  C  CH3   0  -0.711   4.5006  -0.9504   1.7006
 1YK  O2   O  OH1   0  -0.662   4.7186   0.5975  -1.7025
 1YK  H1   H  HCH3  0   0.259   1.7698   2.3697   2.3496
 1YK  H2   H  HCH3  0   0.256   1.6023   0.6492   2.6874
 1YK  H3   H  HCH3  0   0.247   3.1944   1.3804   2.5549
 1YK  H4   H  HCH2  0   0.253   2.8369   2.2634  -1.1152
 1YK  H5   H  HCH2  0   0.250   2.7408   3.2233   0.3502
 1YK  H6   H  HCH2  0   0.260   5.0859   2.8121  -0.2289
 1YK  H7   H  HCH2  0   0.252   4.7086   2.0862   1.3012
 1YK  H8   H  HCH2  0   0.278   1.8486  -2.2622   0.5228
 1YK  H9   H  HCH2  0   0.264   1.9635  -1.2985   1.9686
 1YK  H10  H  HCR6  0   0.289  -1.6676   1.7896  -0.1971
 1YK  H11  H  HCR6  0   0.287  -4.1801  -2.0333  -0.2777
 1YK  H12  H  HCR6  0   0.284  -3.7242   2.1569   0.4957
 1YK  H13  H  HCH3  0   0.265  -6.2572   4.6896   0.3553
 1YK  H14  H  HCH3  0   0.232  -5.0979   3.7833   1.3419
 1YK  H15  H  HCH3  0   0.231  -4.7929   4.0294  -0.3934
 1YK  H16  H  HCH3  0   0.224  -8.4692   1.2301   1.2797
 1YK  H17  H  HCH3  0   0.240  -9.7104   0.6258   0.1683
 1YK  H18  H  HCH3  0   0.225  -8.6111  -0.5130   0.9645
 1YK  H19  H  HCH3  0   0.232  -5.9132  -3.5044   0.0896
 1YK  H20  H  HCH3  0   0.264  -7.1937  -3.7820  -1.1045
 1YK  H21  H  HCH3  0   0.232  -5.5877  -3.2610  -1.6417
 1YK  H22  H  HOH1  0   0.447   2.3479  -1.1580  -1.5499
 1YK  H23  H  HCR6  0   0.265   6.3605  -2.9236  -0.9728
 1YK  H24  H  HCR6  0   0.270   7.9545  -1.1717  -0.4814
 1YK  H25  H  HCH3  0   0.245   7.0821   2.3692  -1.0589
 1YK  H26  H  HCH3  0   0.250   8.3870   1.2052  -0.9417
 1YK  H27  H  HCH3  0   0.245   7.1607   0.9919  -2.1711
 1YK  H28  H  HCH3  0   0.252   6.5284   0.4592   2.1033
 1YK  H29  H  HCH3  0   0.244   8.1097   0.6067   1.3567
 1YK  H30  H  HCH3  0   0.244   7.0144   1.9764   1.3630
 1YK  H31  H  HCH3  0   0.258   4.3042  -0.1749   2.4356
 1YK  H32  H  HCH3  0   0.271   3.9250  -1.8264   1.9941
 1YK  H33  H  HCH3  0   0.266   5.5418  -1.2356   1.7966
 1YK  H34  H  HOH1  0   0.454   5.0209   1.4099  -2.1221

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
 1YK  C27  O3   single    1.415  0.020  1.415
 1YK  O3   C3   single    1.341  0.020  1.341
 1YK  C28  O4   single    1.424  0.020  1.424
 1YK  C3   C2   aromatic  1.391  0.020  1.391
 1YK  C3   C4   aromatic  1.399  0.020  1.399
 1YK  O4   C4   single    1.355  0.020  1.355
 1YK  C2   C1   aromatic  1.393  0.020  1.393
 1YK  O7   C7   double    1.212  0.020  1.212
 1YK  C4   C5   aromatic  1.398  0.020  1.398
 1YK  O6   C7   single    1.374  0.020  1.374
 1YK  O6   C8   single    1.341  0.020  1.341
 1YK  C7   C11  single    1.425  0.020  1.425
 1YK  C1   C8   single    1.466  0.020  1.466
 1YK  C1   C6   aromatic  1.393  0.020  1.393
 1YK  C5   C6   aromatic  1.392  0.020  1.392
 1YK  C5   O5   single    1.342  0.020  1.342
 1YK  C8   C9   double    1.348  0.020  1.348
 1YK  O5   C29  single    1.415  0.020  1.415
 1YK  C11  C12  single    1.497  0.020  1.497
 1YK  C11  C10  double    1.367  0.020  1.367
 1YK  C12  C13  single    1.539  0.020  1.539
 1YK  C9   C10  single    1.426  0.020  1.426
 1YK  O1   C19  double    1.217  0.020  1.217
 1YK  C10  O8   single    1.324  0.020  1.324
 1YK  C25  C18  single    1.542  0.020  1.542
 1YK  C19  C18  single    1.530  0.020  1.530
 1YK  C19  C20  single    1.470  0.020  1.470
 1YK  C13  O9   single    1.407  0.020  1.407
 1YK  C13  C18  single    1.579  0.020  1.579
 1YK  C13  C14  single    1.559  0.020  1.559
 1YK  C26  C14  single    1.529  0.020  1.529
 1YK  C18  C17  single    1.570  0.020  1.570
 1YK  C20  C21  double    1.333  0.020  1.333
 1YK  O8   C14  single    1.446  0.020  1.446
 1YK  C14  C15  single    1.520  0.020  1.520
 1YK  C21  C22  single    1.501  0.020  1.501
 1YK  C17  O2   single    1.417  0.020  1.417
 1YK  C17  C22  single    1.568  0.020  1.568
 1YK  C17  C16  single    1.527  0.020  1.527
 1YK  C15  C16  single    1.523  0.020  1.523
 1YK  C22  C23  single    1.539  0.020  1.539
 1YK  C22  C24  single    1.545  0.020  1.545
 1YK  C26  H1   single    0.970  0.020  1.090
 1YK  C26  H2   single    0.970  0.020  1.090
 1YK  C26  H3   single    0.970  0.020  1.090
 1YK  C15  H4   single    0.970  0.020  1.090
 1YK  C15  H5   single    0.970  0.020  1.090
 1YK  C16  H6   single    0.970  0.020  1.090
 1YK  C16  H7   single    0.970  0.020  1.090
 1YK  C12  H8   single    0.970  0.020  1.090
 1YK  C12  H9   single    0.970  0.020  1.090
 1YK  C9   H10  single    0.930  0.020  1.080
 1YK  C6   H11  single    0.930  0.020  1.080
 1YK  C2   H12  single    0.930  0.020  1.080
 1YK  C27  H13  single    0.970  0.020  1.090
 1YK  C27  H14  single    0.970  0.020  1.090
 1YK  C27  H15  single    0.970  0.020  1.090
 1YK  C28  H16  single    0.970  0.020  1.090
 1YK  C28  H17  single    0.970  0.020  1.090
 1YK  C28  H18  single    0.970  0.020  1.090
 1YK  C29  H19  single    0.970  0.020  1.090
 1YK  C29  H20  single    0.970  0.020  1.090
 1YK  C29  H21  single    0.970  0.020  1.090
 1YK  O9   H22  single    0.850  0.020  0.980
 1YK  C20  H23  single    0.930  0.020  1.080
 1YK  C21  H24  single    0.930  0.020  1.080
 1YK  C24  H25  single    0.970  0.020  1.090
 1YK  C24  H26  single    0.970  0.020  1.090
 1YK  C24  H27  single    0.970  0.020  1.090
 1YK  C23  H28  single    0.970  0.020  1.090
 1YK  C23  H29  single    0.970  0.020  1.090
 1YK  C23  H30  single    0.970  0.020  1.090
 1YK  C25  H31  single    0.970  0.020  1.090
 1YK  C25  H32  single    0.970  0.020  1.090
 1YK  C25  H33  single    0.970  0.020  1.090
 1YK  O2   H34  single    0.850  0.020  0.980

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
 1YK  H3   C26  H2   107.81  3.000
 1YK  H3   C26  H1   106.75  3.000
 1YK  H2   C26  H1   107.83  3.000
 1YK  H3   C26  C14  112.21  3.000
 1YK  H2   C26  C14  113.58  3.000
 1YK  H1   C26  C14  108.37  3.000
 1YK  O8   C14  C13  107.22  3.000
 1YK  O8   C14  C15  105.92  3.000
 1YK  C13  C14  C15  111.28  3.000
 1YK  C15  C14  C26  109.63  3.000
 1YK  O8   C14  C26  105.90  3.000
 1YK  C13  C14  C26  116.21  3.000
 1YK  H5   C15  H4   106.97  3.000
 1YK  H5   C15  C16  109.31  3.000
 1YK  H4   C15  C16  110.52  3.000
 1YK  H5   C15  C14  109.23  3.000
 1YK  H4   C15  C14  110.44  3.000
 1YK  C16  C15  C14  110.30  3.000
 1YK  H7   C16  H6   105.17  3.000
 1YK  H7   C16  C17  110.86  3.000
 1YK  H6   C16  C17  109.40  3.000
 1YK  H7   C16  C15  110.17  3.000
 1YK  H6   C16  C15  108.84  3.000
 1YK  C17  C16  C15  112.14  3.000
 1YK  O2   C17  C22  107.53  3.000
 1YK  C22  C17  C18  112.85  3.000
 1YK  O2   C17  C18  102.88  3.000
 1YK  C22  C17  C16  111.98  3.000
 1YK  O2   C17  C16  109.39  3.000
 1YK  C18  C17  C16  111.68  3.000
 1YK  C25  C18  C19  103.37  3.000
 1YK  C19  C18  C13  111.68  3.000
 1YK  C25  C18  C13  110.67  3.000
 1YK  C13  C18  C17  111.48  3.000
 1YK  C19  C18  C17  104.20  3.000
 1YK  C25  C18  C17  114.97  3.000
 1YK  O9   C13  C12  107.67  3.000
 1YK  O9   C13  C18  111.28  3.000
 1YK  C12  C13  C18  114.05  3.000
 1YK  C18  C13  C14  112.78  3.000
 1YK  O9   C13  C14  103.84  3.000
 1YK  C12  C13  C14  106.55  3.000
 1YK  H9   C12  H8   105.84  3.000
 1YK  H9   C12  C11  109.79  3.000
 1YK  H8   C12  C11  109.98  3.000
 1YK  H9   C12  C13  112.54  3.000
 1YK  H8   C12  C13  110.50  3.000
 1YK  C11  C12  C13  108.18  3.000
 1YK  C7   C11  C10  119.04  3.000
 1YK  C10  C11  C12  121.63  3.000
 1YK  C7   C11  C12  119.27  3.000
 1YK  O8   C10  C9   115.58  3.000
 1YK  O8   C10  C11  123.40  3.000
 1YK  C9   C10  C11  121.01  3.000
 1YK  H10  C9   C8   121.32  3.000
 1YK  H10  C9   C10  120.23  3.000
 1YK  C8   C9   C10  118.42  3.000
 1YK  C1   C8   O6   113.62  3.000
 1YK  C1   C8   C9   125.74  3.000
 1YK  O6   C8   C9   120.63  3.000
 1YK  C7   O6   C8   123.92  3.000
 1YK  O7   C7   O6   116.15  3.000
 1YK  O6   C7   C11  116.94  3.000
 1YK  O7   C7   C11  126.91  3.000
 1YK  C2   C1   C6   120.69  3.000
 1YK  C6   C1   C8   119.87  3.000
 1YK  C2   C1   C8   119.43  3.000
 1YK  H11  C6   C5   120.32  3.000
 1YK  H11  C6   C1   120.15  3.000
 1YK  C5   C6   C1   119.51  3.000
 1YK  O5   C5   C4   115.50  3.000
 1YK  O5   C5   C6   124.29  3.000
 1YK  C4   C5   C6   120.21  3.000
 1YK  O4   C4   C3   120.04  3.000
 1YK  O4   C4   C5   120.13  3.000
 1YK  C3   C4   C5   119.84  3.000
 1YK  O3   C3   C2   124.43  3.000
 1YK  C2   C3   C4   120.00  3.000
 1YK  O3   C3   C4   115.57  3.000
 1YK  H12  C2   C3   120.46  3.000
 1YK  H12  C2   C1   119.78  3.000
 1YK  C3   C2   C1   119.74  3.000
 1YK  C27  O3   C3   118.54  3.000
 1YK  H15  C27  H14  108.97  3.000
 1YK  H15  C27  H13  108.78  3.000
 1YK  H14  C27  H13  108.75  3.000
 1YK  H15  C27  O3   111.88  3.000
 1YK  H14  C27  O3   111.94  3.000
 1YK  H13  C27  O3   106.40  3.000
 1YK  C28  O4   C4   114.47  3.000
 1YK  H18  C28  H17  108.68  3.000
 1YK  H18  C28  H16  108.88  3.000
 1YK  H17  C28  H16  108.74  3.000
 1YK  H18  C28  O4   111.78  3.000
 1YK  H17  C28  O4   107.01  3.000
 1YK  H16  C28  O4   111.66  3.000
 1YK  C29  O5   C5   118.62  3.000
 1YK  H21  C29  H20  108.75  3.000
 1YK  H21  C29  H19  108.92  3.000
 1YK  H20  C29  H19  108.85  3.000
 1YK  H21  C29  O5   111.91  3.000
 1YK  H20  C29  O5   106.34  3.000
 1YK  H19  C29  O5   111.97  3.000
 1YK  C10  O8   C14  118.06  3.000
 1YK  H22  O9   C13  107.28  3.000
 1YK  C20  C19  O1   120.74  3.000
 1YK  C20  C19  C18  115.04  3.000
 1YK  O1   C19  C18  124.04  3.000
 1YK  H23  C20  C21  121.12  3.000
 1YK  H23  C20  C19  116.94  3.000
 1YK  C21  C20  C19  121.94  3.000
 1YK  H24  C21  C22  115.70  3.000
 1YK  H24  C21  C20  118.92  3.000
 1YK  C22  C21  C20  125.25  3.000
 1YK  C23  C22  C24  105.37  3.000
 1YK  C24  C22  C21  105.18  3.000
 1YK  C23  C22  C21  110.96  3.000
 1YK  C24  C22  C17  110.67  3.000
 1YK  C23  C22  C17  114.70  3.000
 1YK  C21  C22  C17  109.48  3.000
 1YK  H27  C24  H26  106.78  3.000
 1YK  H27  C24  H25  108.71  3.000
 1YK  H26  C24  H25  106.85  3.000
 1YK  H27  C24  C22  113.26  3.000
 1YK  H26  C24  C22  109.27  3.000
 1YK  H25  C24  C22  111.67  3.000
 1YK  H30  C23  H29  107.01  3.000
 1YK  H30  C23  H28  107.71  3.000
 1YK  H29  C23  H28  107.47  3.000
 1YK  H30  C23  C22  110.14  3.000
 1YK  H29  C23  C22  109.76  3.000
 1YK  H28  C23  C22  114.44  3.000
 1YK  H33  C25  H32  105.80  3.000
 1YK  H33  C25  H31  107.55  3.000
 1YK  H32  C25  H31  107.25  3.000
 1YK  H33  C25  C18  112.33  3.000
 1YK  H32  C25  C18  110.32  3.000
 1YK  H31  C25  C18  113.20  3.000
 1YK  H34  O2   C17  109.26  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
 1YK  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 1YK  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 1YK  CONST_03  C3   C2   C1   C6      0.00   0.0  0
 1YK  CONST_04  C3   C4   C5   C6      0.00   0.0  0
 1YK  CONST_05  C2   C3   C4   C5      0.00   0.0  0
 1YK  CONST_06  C2   C1   C6   C5      0.00   0.0  0
 1YK  CONST_07  C3   C2   C1   C8    180.00   0.0  0
 1YK  CONST_08  C5   C6   C1   C8    180.00   0.0  0
 1YK  CONST_09  O3   C3   C2   C1    180.00   0.0  0
 1YK  CONST_10  O5   C5   C6   C1    180.00   0.0  0
 1YK  CONST_11  O4   C4   C5   C6    180.00   0.0  0
 1YK  CONST_12  O3   C3   C4   C5    180.00   0.0  0
 1YK  CONST_13  O5   C5   C4   C3    180.00   0.0  0
 1YK  CONST_14  O4   C4   C3   C2    180.00   0.0  0
 1YK  CONST_15  H12  C2   C1   C8      0.00   0.0  0
 1YK  CONST_16  H11  C6   C1   C8      0.00   0.0  0
 1YK  Var_01    C11  C10  O8   C14   -11.00  30.0  1
 1YK  Var_02    C17  C16  C15  C14    60.87  30.0  1
 1YK  Var_03    C20  C21  C22  C17    -6.18  30.0  1
 1YK  Var_04    C21  C20  C19  C18   -19.50  30.0  1
 1YK  Var_05    C7   C11  C12  C13   157.28  30.0  1
 1YK  Var_06    O6   C7   C11  C12  -177.27  30.0  1
 1YK  Var_07    C8   C9   C10  C11     1.75  30.0  1
 1YK  Var_08    O6   C8   C9   C10    -0.41  30.0  1
 1YK  Var_09    C2   C1   C8   C9    -25.20  30.0  2
 1YK  Var_10    C22  C21  C20  C19    -5.50  30.0  1
 1YK  Var_11    H28  C23  C22  C17    52.08  30.0  3
 1YK  Var_12    H25  C24  C22  C17    58.22  30.0  3
 1YK  Var_13    H19  C29  O5   C5     60.08  30.0  3
 1YK  Var_14    H16  C28  O4   C4     62.81  30.0  3
 1YK  Var_15    H13  C27  O3   C3    179.08  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
 1YK  chir_01  C14  C13  O8   C15  positiv
 1YK  chir_02  C17  C18  C22  C16  positiv
 1YK  chir_03  C18  C19  C13  C17  positiv
 1YK  chir_04  C13  C14  C18  C12  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
 1YK  plan-1  C8   0.020
 1YK  plan-1  C1   0.020
 1YK  plan-1  C6   0.020
 1YK  plan-1  C5   0.020
 1YK  plan-1  C4   0.020
 1YK  plan-1  C3   0.020
 1YK  plan-1  C2   0.020
 1YK  plan-1  O3   0.020
 1YK  plan-1  O4   0.020
 1YK  plan-1  O5   0.020
 1YK  plan-1  H11  0.020
 1YK  plan-1  H12  0.020
 1YK  plan-2  C18  0.020
 1YK  plan-2  C19  0.020
 1YK  plan-2  O1   0.020
 1YK  plan-2  C20  0.020
 1YK  plan-3  C11  0.020
 1YK  plan-3  O6   0.020
 1YK  plan-3  C7   0.020
 1YK  plan-3  O7   0.020

