# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 21:50:29 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: 4-~{tert}-butyl-~{N}-[6-(2-hydroxyethyloxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1Oc2c(N[S](=O)(=O)c3ccc(cc3)C(C)(C)C)nc(nc2OCCO)c4ncccn4
#
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
 K86  K86  4-~{tert}-butyl-~{N}-[6-(2-hydroxyethyloxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide  ligand  68  39  .  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_K86
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
 K86  C10  C  CR16  0  -0.317   4.2785  -0.5290  -0.0135
 K86  C15  C  CR6   0   0.542  -0.4504  -0.3176  -0.7178
 K86  C17  C  CR6   0   0.530  -1.7324   1.3859   0.3027
 K86  C21  C  CR6   0   0.341   1.3019   2.8292  -1.0249
 K86  C24  C  CR16  0  -0.337   3.1779   4.6178  -1.6299
 K86  C28  C  CH2   0  -0.199  -3.0200   3.1283   1.2511
 K86  C1   C  CH3   0  -0.632   5.4922   0.2186   2.6565
 K86  C2   C  CT    0  -0.178   5.7353  -1.1285   1.9607
 K86  C3   C  CH3   0  -0.630   7.0340  -1.0598   1.1457
 K86  C4   C  CH3   0  -0.669   5.8939  -2.2022   3.0370
 K86  C5   C  CR6   0   0.218   4.5726  -1.4217   1.0215
 K86  C6   C  CR16  0  -0.332   3.7735  -2.5577   1.1436
 K86  C7   C  CR16  0  -0.200   2.7235  -2.8006   0.2711
 K86  C8   C  CR6   0  -0.242   2.4620  -1.8906  -0.7419
 K86  C9   C  CR16  0  -0.184   3.2359  -0.7480  -0.8944
 K86  S11  S  S     0   1.396   1.1292  -2.2037  -1.8492
 K86  O12  O  OS    0  -0.626   1.3348  -1.4574  -3.0714
 K86  O13  O  OS    0  -0.648   0.8880  -3.6345  -1.9103
 K86  N14  N  NC1   0  -0.858  -0.2392  -1.6254  -1.0772
 K86  C16  C  CR6   0   0.078  -1.6005   0.0349  -0.0259
 K86  N18  N  N     0  -0.459  -0.8096   2.2719  -0.0215
 K86  C19  C  CR6   0   0.324   0.2519   1.8270  -0.6763
 K86  N20  N  N     0  -0.450   0.4714   0.5797  -1.0403
 K86  N22  N  N     0  -0.395   1.1303   4.0619  -0.5692
 K86  C23  C  CR16  0  -0.023   2.0675   4.9489  -0.8721
 K86  C25  C  CR16  0  -0.017   3.2558   3.3027  -2.0561
 K86  N26  N  N     0  -0.392   2.3239   2.4090  -1.7575
 K86  O27  O  O2    0  -0.445  -2.8229   1.7442   0.9449
 K86  C29  C  CH2   0  -0.178  -4.3622   3.2669   1.9160
 K86  O30  O  OH1   0  -0.669  -4.3355   2.6199   3.1648
 K86  O31  O  O2    0  -0.493  -2.5067  -0.9034   0.3465
 K86  C32  C  CR6   0   0.310  -3.7268  -0.9280  -0.2835
 K86  C33  C  CR16  0  -0.325  -3.9936  -0.2774  -1.4705
 K86  C34  C  CR16  0  -0.277  -5.2577  -0.3756  -2.0465
 K86  C35  C  CR16  0  -0.255  -6.2376  -1.1283  -1.4283
 K86  C36  C  CR16  0  -0.387  -5.9667  -1.7920  -0.2343
 K86  C37  C  CR6   0   0.320  -4.7112  -1.6995   0.3512
 K86  O38  O  O2    0  -0.463  -4.3434  -2.2979   1.4971
 K86  C39  C  CH3   0  -0.438  -5.2962  -3.0992   2.1670
 K86  H1   H  HCR6  0   0.254   4.8758   0.3645  -0.1419
 K86  H2   H  HCR6  0   0.291   3.9385   5.3440  -1.8754
 K86  H3   H  HCH2  0   0.242  -2.2189   3.4880   1.9013
 K86  H4   H  HCH2  0   0.245  -3.0044   3.7249   0.3369
 K86  H5   H  HCH3  0   0.232   6.3045   0.4309   3.3544
 K86  H6   H  HCH3  0   0.230   5.4420   1.0473   1.9491
 K86  H7   H  HCH3  0   0.232   4.5608   0.2049   3.2257
 K86  H8   H  HCH3  0   0.232   7.8801  -0.8615   1.8065
 K86  H9   H  HCH3  0   0.232   7.2272  -2.0035   0.6326
 K86  H10  H  HCH3  0   0.231   7.0074  -0.2682   0.3962
 K86  H11  H  HCH3  0   0.234   5.0113  -2.2743   3.6752
 K86  H12  H  HCH3  0   0.234   6.0884  -3.1882   2.6113
 K86  H13  H  HCH3  0   0.242   6.7409  -1.9544   3.6780
 K86  H14  H  HCR6  0   0.265   3.9567  -3.2824   1.9237
 K86  H15  H  HCR6  0   0.283   2.1268  -3.6949   0.3902
 K86  H16  H  HCR6  0   0.301   3.0169  -0.0212  -1.6632
 K86  H17  H  HNC1  0   0.441  -0.8492  -2.3413  -0.7020
 K86  H18  H  HCR6  0   0.281   1.9274   5.9562  -0.4970
 K86  H19  H  HCR6  0   0.281   4.0903   2.9580  -2.6556
 K86  H20  H  HCH2  0   0.210  -4.5584   4.3427   2.0118
 K86  H21  H  HCH2  0   0.211  -5.1388   2.8601   1.2566
 K86  H22  H  HOH1  0   0.458  -5.2270   2.6248   3.5236
 K86  H23  H  HCR6  0   0.279  -3.2282   0.3083  -1.9636
 K86  H24  H  HCR6  0   0.259  -5.4603   0.1362  -2.9773
 K86  H25  H  HCR6  0   0.258  -7.2234  -1.2106  -1.8659
 K86  H26  H  HCR6  0   0.286  -6.7484  -2.3762   0.2314
 K86  H27  H  HCH3  0   0.261  -4.8020  -3.4870   3.0541
 K86  H28  H  HCH3  0   0.230  -6.1715  -2.5221   2.4765
 K86  H29  H  HCH3  0   0.230  -5.6277  -3.9400   1.5519

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
 K86  C39  O38  single    1.414  0.020  1.414
 K86  O30  C29  single    1.407  0.020  1.407
 K86  C28  C29  single    1.504  0.020  1.504
 K86  C28  O27  single    1.431  0.020  1.431
 K86  O38  C37  single    1.344  0.020  1.344
 K86  O27  C17  single    1.315  0.020  1.315
 K86  C37  C36  aromatic  1.388  0.020  1.388
 K86  C37  C32  aromatic  1.403  0.020  1.403
 K86  C36  C35  aromatic  1.393  0.020  1.393
 K86  O31  C32  single    1.373  0.020  1.373
 K86  O31  C16  single    1.357  0.020  1.357
 K86  C32  C33  aromatic  1.380  0.020  1.380
 K86  C35  C34  aromatic  1.382  0.020  1.382
 K86  C17  C16  aromatic  1.397  0.020  1.397
 K86  C17  N18  aromatic  1.320  0.020  1.320
 K86  C33  C34  aromatic  1.393  0.020  1.393
 K86  C16  C15  aromatic  1.388  0.020  1.388
 K86  N18  C19  aromatic  1.324  0.020  1.324
 K86  C15  N14  single    1.373  0.020  1.373
 K86  C15  N20  aromatic  1.326  0.020  1.326
 K86  C19  N20  aromatic  1.318  0.020  1.318
 K86  C19  C21  single    1.493  0.020  1.493
 K86  N14  S11  single    1.674  0.020  1.674
 K86  N26  C21  aromatic  1.326  0.020  1.326
 K86  N26  C25  aromatic  1.325  0.020  1.325
 K86  C21  N22  aromatic  1.325  0.020  1.325
 K86  C25  C24  aromatic  1.385  0.020  1.385
 K86  S11  O12  double    1.447  0.020  1.447
 K86  S11  O13  double    1.452  0.020  1.452
 K86  S11  C8   single    1.761  0.020  1.761
 K86  C9   C10  aromatic  1.382  0.020  1.382
 K86  C9   C8   aromatic  1.388  0.020  1.388
 K86  N22  C23  aromatic  1.325  0.020  1.325
 K86  C10  C5   aromatic  1.398  0.020  1.398
 K86  C8   C7   aromatic  1.387  0.020  1.387
 K86  C24  C23  aromatic  1.385  0.020  1.385
 K86  C5   C2   single    1.523  0.020  1.523
 K86  C5   C6   aromatic  1.394  0.020  1.394
 K86  C3   C2   single    1.535  0.020  1.535
 K86  C7   C6   aromatic  1.387  0.020  1.387
 K86  C1   C2   single    1.535  0.020  1.535
 K86  C2   C4   single    1.528  0.020  1.528
 K86  C10  H1   single    0.930  0.020  1.080
 K86  C24  H2   single    0.930  0.020  1.080
 K86  C28  H3   single    0.970  0.020  1.090
 K86  C28  H4   single    0.970  0.020  1.090
 K86  C1   H5   single    0.970  0.020  1.090
 K86  C1   H6   single    0.970  0.020  1.090
 K86  C1   H7   single    0.970  0.020  1.090
 K86  C3   H8   single    0.970  0.020  1.090
 K86  C3   H9   single    0.970  0.020  1.090
 K86  C3   H10  single    0.970  0.020  1.090
 K86  C4   H11  single    0.970  0.020  1.090
 K86  C4   H12  single    0.970  0.020  1.090
 K86  C4   H13  single    0.970  0.020  1.090
 K86  C6   H14  single    0.930  0.020  1.080
 K86  C7   H15  single    0.930  0.020  1.080
 K86  C9   H16  single    0.930  0.020  1.080
 K86  N14  H17  single    0.860  0.020  1.020
 K86  C23  H18  single    0.930  0.020  1.080
 K86  C25  H19  single    0.930  0.020  1.080
 K86  C29  H20  single    0.970  0.020  1.090
 K86  C29  H21  single    0.970  0.020  1.090
 K86  O30  H22  single    0.850  0.020  0.980
 K86  C33  H23  single    0.930  0.020  1.080
 K86  C34  H24  single    0.930  0.020  1.080
 K86  C35  H25  single    0.930  0.020  1.080
 K86  C36  H26  single    0.930  0.020  1.080
 K86  C39  H27  single    0.970  0.020  1.090
 K86  C39  H28  single    0.970  0.020  1.090
 K86  C39  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
 K86  H1   C10  C9   118.12  3.000
 K86  H1   C10  C5   119.92  3.000
 K86  C9   C10  C5   121.95  3.000
 K86  N20  C15  C16  121.70  3.000
 K86  N20  C15  N14  118.29  3.000
 K86  C16  C15  N14  120.01  3.000
 K86  O27  C17  N18  121.11  3.000
 K86  N18  C17  C16  121.70  3.000
 K86  O27  C17  C16  117.18  3.000
 K86  N26  C21  N22  125.77  3.000
 K86  N22  C21  C19  116.94  3.000
 K86  N26  C21  C19  117.29  3.000
 K86  H2   C24  C25  121.95  3.000
 K86  H2   C24  C23  121.91  3.000
 K86  C25  C24  C23  116.15  3.000
 K86  H4   C28  H3   107.94  3.000
 K86  H4   C28  C29  109.42  3.000
 K86  H3   C28  C29  111.15  3.000
 K86  H4   C28  O27  110.33  3.000
 K86  H3   C28  O27  110.16  3.000
 K86  C29  C28  O27  107.85  3.000
 K86  H7   C1   H6   107.97  3.000
 K86  H7   C1   H5   107.70  3.000
 K86  H6   C1   H5   107.52  3.000
 K86  H7   C1   C2   111.12  3.000
 K86  H6   C1   C2   112.33  3.000
 K86  H5   C1   C2   110.02  3.000
 K86  C5   C2   C4   112.22  3.000
 K86  C4   C2   C3   108.51  3.000
 K86  C5   C2   C3   109.09  3.000
 K86  C4   C2   C1   108.28  3.000
 K86  C3   C2   C1   109.60  3.000
 K86  C5   C2   C1   109.11  3.000
 K86  H10  C3   H9   107.99  3.000
 K86  H10  C3   H8   107.64  3.000
 K86  H9   C3   H8   107.72  3.000
 K86  H10  C3   C2   112.14  3.000
 K86  H9   C3   C2   111.15  3.000
 K86  H8   C3   C2   110.03  3.000
 K86  H13  C4   H12  107.22  3.000
 K86  H13  C4   H11  107.41  3.000
 K86  H12  C4   H11  108.21  3.000
 K86  H13  C4   C2   109.56  3.000
 K86  H12  C4   C2   112.24  3.000
 K86  H11  C4   C2   111.97  3.000
 K86  C6   C5   C2   122.71  3.000
 K86  C6   C5   C10  117.68  3.000
 K86  C2   C5   C10  119.61  3.000
 K86  H14  C6   C7   117.73  3.000
 K86  H14  C6   C5   120.83  3.000
 K86  C7   C6   C5   121.44  3.000
 K86  H15  C7   C8   121.27  3.000
 K86  H15  C7   C6   119.55  3.000
 K86  C8   C7   C6   119.18  3.000
 K86  S11  C8   C9   119.94  3.000
 K86  C9   C8   C7   121.01  3.000
 K86  S11  C8   C7   119.04  3.000
 K86  H16  C9   C8   121.25  3.000
 K86  H16  C9   C10  119.99  3.000
 K86  C8   C9   C10  118.73  3.000
 K86  N14  S11  O13  102.94  3.000
 K86  O13  S11  O12  119.76  3.000
 K86  N14  S11  O12  109.12  3.000
 K86  O13  S11  C8   109.11  3.000
 K86  O12  S11  C8   109.39  3.000
 K86  N14  S11  C8   105.50  3.000
 K86  H17  N14  S11  114.77  3.000
 K86  H17  N14  C15  118.94  3.000
 K86  S11  N14  C15  125.15  3.000
 K86  O31  C16  C17  122.77  3.000
 K86  C17  C16  C15  116.19  3.000
 K86  O31  C16  C15  120.98  3.000
 K86  C19  N18  C17  117.16  3.000
 K86  N20  C19  N18  126.02  3.000
 K86  N20  C19  C21  116.99  3.000
 K86  N18  C19  C21  116.99  3.000
 K86  C19  N20  C15  117.22  3.000
 K86  C23  N22  C21  116.89  3.000
 K86  H18  C23  N22  116.84  3.000
 K86  H18  C23  C24  121.01  3.000
 K86  N22  C23  C24  122.15  3.000
 K86  H19  C25  N26  116.84  3.000
 K86  H19  C25  C24  121.04  3.000
 K86  N26  C25  C24  122.12  3.000
 K86  C25  N26  C21  116.93  3.000
 K86  C28  O27  C17  118.82  3.000
 K86  H21  C29  H20  106.82  3.000
 K86  H21  C29  O30  112.12  3.000
 K86  H20  C29  O30  112.13  3.000
 K86  H21  C29  C28  109.38  3.000
 K86  H20  C29  C28  106.76  3.000
 K86  O30  C29  C28  109.46  3.000
 K86  H22  O30  C29  108.15  3.000
 K86  C32  O31  C16  118.68  3.000
 K86  C37  C32  C33  120.86  3.000
 K86  C33  C32  O31  123.92  3.000
 K86  C37  C32  O31  115.20  3.000
 K86  H23  C33  C34  119.44  3.000
 K86  H23  C33  C32  120.68  3.000
 K86  C34  C33  C32  119.88  3.000
 K86  H24  C34  C35  120.68  3.000
 K86  H24  C34  C33  119.52  3.000
 K86  C35  C34  C33  119.81  3.000
 K86  H25  C35  C36  119.20  3.000
 K86  H25  C35  C34  120.44  3.000
 K86  C36  C35  C34  120.35  3.000
 K86  H26  C36  C37  120.53  3.000
 K86  H26  C36  C35  119.09  3.000
 K86  C37  C36  C35  120.38  3.000
 K86  O38  C37  C36  125.27  3.000
 K86  C36  C37  C32  118.72  3.000
 K86  O38  C37  C32  116.01  3.000
 K86  C39  O38  C37  118.16  3.000
 K86  H29  C39  H28  108.81  3.000
 K86  H29  C39  H27  108.82  3.000
 K86  H28  C39  H27  108.74  3.000
 K86  H29  C39  O38  111.94  3.000
 K86  H28  C39  O38  112.00  3.000
 K86  H27  C39  O38  106.41  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
 K86  CONST_01  C7   C8   C9   C10     0.00   0.0  0
 K86  CONST_02  C7   C6   C5   C10     0.00   0.0  0
 K86  CONST_03  N18  C17  C16  C15     0.00   0.0  0
 K86  CONST_04  N18  C19  N20  C15     0.00   0.0  0
 K86  CONST_05  C21  C19  N20  C15   180.00   0.0  0
 K86  CONST_06  N20  C15  C16  C17     0.00   0.0  0
 K86  CONST_07  N20  C19  N18  C17     0.00   0.0  0
 K86  CONST_08  C21  C19  N18  C17   180.00   0.0  0
 K86  CONST_09  C24  C25  N26  C21     0.00   0.0  0
 K86  CONST_10  C24  C23  N22  C21     0.00   0.0  0
 K86  CONST_11  C8   C9   C10  C5      0.00   0.0  0
 K86  CONST_12  C8   C7   C6   C5      0.00   0.0  0
 K86  CONST_13  C9   C10  C5   C6      0.00   0.0  0
 K86  CONST_14  C9   C8   C7   C6      0.00   0.0  0
 K86  CONST_15  C19  N18  C17  C16     0.00   0.0  0
 K86  CONST_16  C19  N20  C15  C16     0.00   0.0  0
 K86  CONST_17  N26  C21  C19  N18   180.00   0.0  0
 K86  CONST_18  N22  C21  C19  N18     0.00   0.0  0
 K86  CONST_19  C25  N26  C21  C19   180.00   0.0  0
 K86  CONST_20  C23  N22  C21  C19   180.00   0.0  0
 K86  CONST_21  N26  C21  C19  N20     0.00   0.0  0
 K86  CONST_22  N22  C21  C19  N20   180.00   0.0  0
 K86  CONST_23  C25  N26  C21  N22     0.00   0.0  0
 K86  CONST_24  C25  C24  C23  N22     0.00   0.0  0
 K86  CONST_25  N26  C21  N22  C23     0.00   0.0  0
 K86  CONST_26  N26  C25  C24  C23     0.00   0.0  0
 K86  CONST_27  C35  C36  C37  C32     0.00   0.0  0
 K86  CONST_28  C35  C34  C33  C32     0.00   0.0  0
 K86  CONST_29  C36  C37  C32  C33     0.00   0.0  0
 K86  CONST_30  C36  C35  C34  C33     0.00   0.0  0
 K86  CONST_31  C37  C36  C35  C34     0.00   0.0  0
 K86  CONST_32  C37  C32  C33  C34     0.00   0.0  0
 K86  CONST_33  S11  C8   C9   C10   180.00   0.0  0
 K86  CONST_34  O27  C17  C16  C15   180.00   0.0  0
 K86  CONST_35  N14  C15  C16  C17   180.00   0.0  0
 K86  CONST_36  C9   C10  C5   C2    180.00   0.0  0
 K86  CONST_37  C7   C6   C5   C2    180.00   0.0  0
 K86  CONST_38  S11  C8   C7   C6    180.00   0.0  0
 K86  CONST_39  C19  N20  C15  N14   180.00   0.0  0
 K86  CONST_40  O31  C16  C17  N18   180.00   0.0  0
 K86  CONST_41  O27  C17  N18  C19   180.00   0.0  0
 K86  CONST_42  O31  C16  C15  N20   180.00   0.0  0
 K86  CONST_43  C36  C37  C32  O31   180.00   0.0  0
 K86  CONST_44  C34  C33  C32  O31   180.00   0.0  0
 K86  CONST_45  O38  C37  C32  C33   180.00   0.0  0
 K86  CONST_46  O38  C37  C36  C35   180.00   0.0  0
 K86  CONST_47  H14  C6   C5   C10   180.00   0.0  0
 K86  CONST_48  H19  C25  N26  C21   180.00   0.0  0
 K86  CONST_49  H18  C23  N22  C21   180.00   0.0  0
 K86  CONST_50  H16  C9   C10  C5    180.00   0.0  0
 K86  CONST_51  H15  C7   C6   C5    180.00   0.0  0
 K86  CONST_52  H1   C10  C5   C6    180.00   0.0  0
 K86  CONST_53  H2   C24  C23  N22   180.00   0.0  0
 K86  CONST_54  H26  C36  C37  C32   180.00   0.0  0
 K86  CONST_55  H24  C34  C33  C32   180.00   0.0  0
 K86  CONST_56  H25  C35  C34  C33   180.00   0.0  0
 K86  CONST_57  H23  C33  C34  C35   180.00   0.0  0
 K86  CONST_58  C16  C15  N14  S11   180.00   0.0  0
 K86  CONST_59  N20  C15  N14  S11     0.00   0.0  0
 K86  CONST_60  H17  N14  C15  C16     0.00   0.0  0
 K86  Var_01    C37  C32  O31  C16  -165.70  30.0  2
 K86  Var_02    C3   C2   C5   C10   -60.43  30.0  2
 K86  Var_03    C8   S11  N14  C15    61.87  30.0  3
 K86  Var_04    C16  C17  O27  C28  -177.48  30.0  2
 K86  Var_05    N14  S11  C8   C7     84.16  30.0  2
 K86  Var_06    C29  C28  O27  C17   177.14  30.0  1
 K86  Var_07    H8   C3   C2   C5   -179.35  30.0  3
 K86  Var_08    H5   C1   C2   C5    178.47  30.0  3
 K86  Var_09    H11  C4   C2   C5    -61.40  30.0  3
 K86  Var_10    H27  C39  O38  C37   179.75  30.0  3
 K86  Var_11    O30  C29  C28  O27    66.38  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
 K86  plan-1  C15  0.020
 K86  plan-1  C17  0.020
 K86  plan-1  C21  0.020
 K86  plan-1  N14  0.020
 K86  plan-1  C16  0.020
 K86  plan-1  N18  0.020
 K86  plan-1  C19  0.020
 K86  plan-1  N20  0.020
 K86  plan-1  O27  0.020
 K86  plan-1  O31  0.020
 K86  plan-2  C10  0.020
 K86  plan-2  C2   0.020
 K86  plan-2  C5   0.020
 K86  plan-2  C6   0.020
 K86  plan-2  C7   0.020
 K86  plan-2  C8   0.020
 K86  plan-2  C9   0.020
 K86  plan-2  S11  0.020
 K86  plan-2  H1   0.020
 K86  plan-2  H14  0.020
 K86  plan-2  H15  0.020
 K86  plan-2  H16  0.020
 K86  plan-3  C21  0.020
 K86  plan-3  C24  0.020
 K86  plan-3  C19  0.020
 K86  plan-3  N22  0.020
 K86  plan-3  C23  0.020
 K86  plan-3  C25  0.020
 K86  plan-3  N26  0.020
 K86  plan-3  H2   0.020
 K86  plan-3  H18  0.020
 K86  plan-3  H19  0.020
 K86  plan-4  O31  0.020
 K86  plan-4  C32  0.020
 K86  plan-4  C33  0.020
 K86  plan-4  C34  0.020
 K86  plan-4  C35  0.020
 K86  plan-4  C36  0.020
 K86  plan-4  C37  0.020
 K86  plan-4  O38  0.020
 K86  plan-4  H23  0.020
 K86  plan-4  H24  0.020
 K86  plan-4  H25  0.020
 K86  plan-4  H26  0.020
 K86  plan-5  C15  0.020
 K86  plan-5  S11  0.020
 K86  plan-5  N14  0.020
 K86  plan-5  H17  0.020

