# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 17:37:11 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5
#
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
 ESK  ESK  2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]ethanamide  ligand  65  37  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ESK
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
 ESK  C2   C   CH2   0  -0.138   -5.9969   2.8162  -0.2013
 ESK  C3   C   CH1   0  -0.191   -6.2466   1.3366  -0.4790
 ESK  N4   N   NH1   0  -0.641   -5.4830   0.4815   0.4125
 ESK  C5   C   C     0   0.550   -4.2045   0.1449   0.1935
 ESK  C7   C   CH2   0  -0.447   -3.5973  -0.7339   1.2866
 ESK  C10  C   CR56  0   0.081   -0.6147  -2.3080  -0.1621
 ESK  C11  C   CR16  0  -0.305    0.2002  -3.1547  -0.8913
 ESK  C12  C   CR16  0  -0.267    1.5665  -2.9100  -0.8923
 ESK  C13  C   CR6   0   0.050    2.1182  -1.8344  -0.1863
 ESK  C14  C   CR16  0  -0.332    1.2841  -0.9710   0.5190
 ESK  C15  C   CR56  0  -0.054   -0.0716  -1.2364   0.5263
 ESK  C16  C   CR5   0   0.555   -1.1628  -0.4972   1.1943
 ESK  O17  O   O     0  -0.475   -1.0792   0.5210   1.8583
 ESK  C22  C   CH1   0  -0.063    6.8651   1.8579  -0.4530
 ESK  C23  C   CH2   0  -0.472    6.9356   3.2069  -1.1590
 ESK  C24  C   CH2   0  -0.183    8.3170   3.8191  -0.9777
 ESK  C26  C   CH2   0  -0.186    8.6785   2.7004   1.0446
 ESK  C27  C   CH2   0  -0.458    7.3172   2.0241   0.9977
 ESK  C35  C   CR16  0  -0.267  -10.4389   0.3391  -0.4438
 ESK  C36  C   CR16  0  -0.238   -9.7461   0.4493  -1.6408
 ESK  C37  C   CR16  0  -0.319   -8.3930   0.7627  -1.6333
 ESK  O1   O   OH1   0  -0.661   -6.3733   3.1166   1.1174
 ESK  O6   O   O     0  -0.483   -3.5593   0.4946  -0.7804
 ESK  N8   N   NR5   0  -0.495   -2.2952  -1.1959   0.9324
 ESK  C9   C   CH2   0  -0.271   -2.0952  -2.3202   0.0422
 ESK  C18  C   CR6   0   0.327    3.5709  -1.5596  -0.2027
 ESK  N19  N   N     0  -0.478    3.9205  -0.2956  -0.3777
 ESK  C20  C   CR6   0   0.602    5.2210   0.0179  -0.3817
 ESK  N21  N   NH1   0  -0.667    5.5300   1.3121  -0.5671
 ESK  O25  O   O2    0  -0.483    8.6690   3.9467   0.3822
 ESK  N28  N   N     0  -0.454    6.2208  -0.8596  -0.2358
 ESK  C29  C   CR16  0   0.031    5.8734  -2.1157  -0.0461
 ESK  C30  C   CR6   0  -0.203    4.5530  -2.5344  -0.0099
 ESK  CL1  CL  CL    0  -0.117    4.2069  -4.1880   0.3466
 ESK  C32  C   CR6   0   0.146   -7.7139   0.9765  -0.4373
 ESK  C33  C   CR16  0  -0.306   -8.4200   0.8696   0.7604
 ESK  C34  C   CR16  0  -0.239   -9.7702   0.5472   0.7557
 ESK  H41  H   HCH2  0   0.211   -4.9344   3.0231  -0.3783
 ESK  H40  H   HCH2  0   0.208   -6.5647   3.3979  -0.9388
 ESK  H38  H   HCH1  0   0.278   -5.8857   1.1546  -1.4935
 ESK  H42  H   HNH1  0   0.411   -5.9204   0.1668   1.2642
 ESK  H43  H   HCH2  0   0.304   -3.5410  -0.1583   2.2131
 ESK  H44  H   HCH2  0   0.298   -4.2480  -1.5876   1.4890
 ESK  H47  H   HCR6  0   0.267   -0.2046  -3.9878  -1.4508
 ESK  H48  H   HCR6  0   0.267    2.2088  -3.5570  -1.4734
 ESK  H49  H   HCR6  0   0.263    1.6913  -0.1239   1.0559
 ESK  H51  H   HCH1  0   0.244    7.5509   1.1688  -0.9537
 ESK  H52  H   HCH2  0   0.250    6.7272   3.0946  -2.2255
 ESK  H53  H   HCH2  0   0.232    6.1780   3.8812  -0.7459
 ESK  H54  H   HCH2  0   0.200    9.0594   3.2046  -1.5079
 ESK  H55  H   HCH2  0   0.240    8.3500   4.8190  -1.4128
 ESK  H57  H   HCH2  0   0.239    8.9790   2.8890   2.0763
 ESK  H56  H   HCH2  0   0.199    9.4346   2.0366   0.5988
 ESK  H58  H   HCH2  0   0.227    6.5835   2.6283   1.5401
 ESK  H59  H   HCH2  0   0.244    7.3793   1.0538   1.4951
 ESK  H63  H   HCR6  0   0.257  -11.4925   0.0915  -0.4438
 ESK  H64  H   HCR6  0   0.257  -10.2547   0.2843  -2.5819
 ESK  H65  H   HCR6  0   0.253   -7.8569   0.8412  -2.5721
 ESK  H39  H   HOH1  0   0.460   -6.2227   4.0540   1.2679
 ESK  H45  H   HCH2  0   0.276   -2.6363  -2.1883  -0.8989
 ESK  H46  H   HCH2  0   0.279   -2.4423  -3.2523   0.4963
 ESK  H50  H   HNH1  0   0.392    4.7538   1.9556  -0.5685
 ESK  H60  H   HCR6  0   0.290    6.6743  -2.8336   0.0954
 ESK  H61  H   HCR6  0   0.251   -7.9286   1.0380   1.7102
 ESK  H62  H   HCR6  0   0.256  -10.3033   0.4624   1.6939

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
 ESK  O25  C26  single    1.411  0.020  1.411
 ESK  O25  C24  single    1.410  0.020  1.410
 ESK  C26  C27  single    1.521  0.020  1.521
 ESK  C27  C22  single    1.529  0.020  1.529
 ESK  C24  C23  single    1.522  0.020  1.522
 ESK  C23  C22  single    1.524  0.020  1.524
 ESK  C22  N21  single    1.447  0.020  1.447
 ESK  N21  C20  single    1.343  0.020  1.343
 ESK  C20  N19  aromatic  1.338  0.020  1.338
 ESK  C20  N28  aromatic  1.338  0.020  1.338
 ESK  N19  C18  aromatic  1.323  0.020  1.323
 ESK  N28  C29  aromatic  1.317  0.020  1.317
 ESK  C18  C13  single    1.479  0.020  1.479
 ESK  C18  C30  aromatic  1.397  0.020  1.397
 ESK  C29  C30  aromatic  1.386  0.020  1.386
 ESK  C13  C14  aromatic  1.392  0.020  1.392
 ESK  C13  C12  aromatic  1.400  0.020  1.400
 ESK  C14  C15  aromatic  1.381  0.020  1.381
 ESK  C30  CL1  single    1.727  0.020  1.727
 ESK  C12  C11  aromatic  1.388  0.020  1.388
 ESK  C15  C16  single    1.478  0.020  1.478
 ESK  C15  C10  aromatic  1.385  0.020  1.385
 ESK  O17  C16  double    1.218  0.020  1.218
 ESK  C11  C10  aromatic  1.383  0.020  1.383
 ESK  C16  N8   single    1.356  0.020  1.356
 ESK  C10  C9   single    1.495  0.020  1.495
 ESK  N8   C9   single    1.448  0.020  1.448
 ESK  N8   C7   single    1.426  0.020  1.426
 ESK  C7   C5   single    1.528  0.020  1.528
 ESK  C5   N4   single    1.340  0.020  1.340
 ESK  C5   O6   double    1.219  0.020  1.219
 ESK  O1   C2   single    1.404  0.020  1.404
 ESK  N4   C3   single    1.452  0.020  1.452
 ESK  C2   C3   single    1.526  0.020  1.526
 ESK  C33  C34  aromatic  1.388  0.020  1.388
 ESK  C33  C32  aromatic  1.394  0.020  1.394
 ESK  C3   C32  single    1.511  0.020  1.511
 ESK  C34  C35  aromatic  1.389  0.020  1.389
 ESK  C32  C37  aromatic  1.392  0.020  1.392
 ESK  C35  C36  aromatic  1.387  0.020  1.387
 ESK  C37  C36  aromatic  1.389  0.020  1.389
 ESK  C2   H41  single    0.970  0.020  1.090
 ESK  C2   H40  single    0.970  0.020  1.090
 ESK  C3   H38  single    0.970  0.020  1.090
 ESK  N4   H42  single    0.860  0.020  1.020
 ESK  C7   H43  single    0.970  0.020  1.090
 ESK  C7   H44  single    0.970  0.020  1.090
 ESK  C11  H47  single    0.930  0.020  1.080
 ESK  C12  H48  single    0.930  0.020  1.080
 ESK  C14  H49  single    0.930  0.020  1.080
 ESK  C22  H51  single    0.970  0.020  1.090
 ESK  C23  H52  single    0.970  0.020  1.090
 ESK  C23  H53  single    0.970  0.020  1.090
 ESK  C24  H54  single    0.970  0.020  1.090
 ESK  C24  H55  single    0.970  0.020  1.090
 ESK  C26  H57  single    0.970  0.020  1.090
 ESK  C26  H56  single    0.970  0.020  1.090
 ESK  C27  H58  single    0.970  0.020  1.090
 ESK  C27  H59  single    0.970  0.020  1.090
 ESK  C35  H63  single    0.930  0.020  1.080
 ESK  C36  H64  single    0.930  0.020  1.080
 ESK  C37  H65  single    0.930  0.020  1.080
 ESK  O1   H39  single    0.850  0.020  0.980
 ESK  C9   H45  single    0.970  0.020  1.090
 ESK  C9   H46  single    0.970  0.020  1.090
 ESK  N21  H50  single    0.860  0.020  1.020
 ESK  C29  H60  single    0.930  0.020  1.080
 ESK  C33  H61  single    0.930  0.020  1.080
 ESK  C34  H62  single    0.930  0.020  1.080

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
 ESK  H40  C2   H41  107.02  3.000
 ESK  H40  C2   O1   112.28  3.000
 ESK  H41  C2   O1   111.77  3.000
 ESK  H40  C2   C3   107.88  3.000
 ESK  H41  C2   C3   108.18  3.000
 ESK  O1   C2   C3   109.54  3.000
 ESK  H38  C3   C32  107.87  3.000
 ESK  H38  C3   N4   107.36  3.000
 ESK  C32  C3   N4   110.69  3.000
 ESK  H38  C3   C2   106.05  3.000
 ESK  C32  C3   C2   112.64  3.000
 ESK  N4   C3   C2   111.91  3.000
 ESK  H42  N4   C5   118.28  3.000
 ESK  H42  N4   C3   118.32  3.000
 ESK  C5   N4   C3   123.32  3.000
 ESK  O6   C5   C7   121.73  3.000
 ESK  O6   C5   N4   124.28  3.000
 ESK  C7   C5   N4   113.99  3.000
 ESK  H44  C7   H43  106.58  3.000
 ESK  H44  C7   N8   109.68  3.000
 ESK  H43  C7   N8   109.53  3.000
 ESK  H44  C7   C5   110.20  3.000
 ESK  H43  C7   C5   108.92  3.000
 ESK  N8   C7   C5   111.80  3.000
 ESK  C9   C10  C15  109.09  3.000
 ESK  C9   C10  C11  130.60  3.000
 ESK  C15  C10  C11  120.32  3.000
 ESK  H47  C11  C12  120.24  3.000
 ESK  H47  C11  C10  121.57  3.000
 ESK  C12  C11  C10  118.20  3.000
 ESK  H48  C12  C13  119.79  3.000
 ESK  H48  C12  C11  118.67  3.000
 ESK  C13  C12  C11  121.53  3.000
 ESK  C18  C13  C14  118.62  3.000
 ESK  C14  C13  C12  119.72  3.000
 ESK  C18  C13  C12  121.63  3.000
 ESK  H49  C14  C15  121.12  3.000
 ESK  H49  C14  C13  120.74  3.000
 ESK  C15  C14  C13  118.13  3.000
 ESK  C16  C15  C14  129.12  3.000
 ESK  C16  C15  C10  108.80  3.000
 ESK  C14  C15  C10  122.07  3.000
 ESK  N8   C16  O17  126.37  3.000
 ESK  N8   C16  C15  105.76  3.000
 ESK  O17  C16  C15  127.86  3.000
 ESK  H51  C22  N21  107.75  3.000
 ESK  H51  C22  C27  108.51  3.000
 ESK  N21  C22  C27  112.88  3.000
 ESK  H51  C22  C23  108.46  3.000
 ESK  N21  C22  C23  109.88  3.000
 ESK  C27  C22  C23  109.25  3.000
 ESK  H53  C23  H52  107.43  3.000
 ESK  H53  C23  C24  109.59  3.000
 ESK  H52  C23  C24  109.32  3.000
 ESK  H53  C23  C22  109.77  3.000
 ESK  H52  C23  C22  110.64  3.000
 ESK  C24  C23  C22  110.05  3.000
 ESK  H55  C24  H54  107.42  3.000
 ESK  H55  C24  O25  107.10  3.000
 ESK  H54  C24  O25  110.29  3.000
 ESK  H55  C24  C23  110.41  3.000
 ESK  H54  C24  C23  109.30  3.000
 ESK  O25  C24  C23  112.20  3.000
 ESK  H56  C26  H57  107.35  3.000
 ESK  H56  C26  O25  110.31  3.000
 ESK  H57  C26  O25  107.04  3.000
 ESK  H56  C26  C27  109.53  3.000
 ESK  H57  C26  C27  110.64  3.000
 ESK  O25  C26  C27  111.85  3.000
 ESK  H59  C27  H58  107.63  3.000
 ESK  H59  C27  C26  109.28  3.000
 ESK  H58  C27  C26  109.84  3.000
 ESK  H59  C27  C22  110.64  3.000
 ESK  H58  C27  C22  109.40  3.000
 ESK  C26  C27  C22  110.02  3.000
 ESK  H63  C35  C34  120.20  3.000
 ESK  H63  C35  C36  120.29  3.000
 ESK  C34  C35  C36  119.52  3.000
 ESK  H64  C36  C37  119.80  3.000
 ESK  H64  C36  C35  120.22  3.000
 ESK  C37  C36  C35  119.98  3.000
 ESK  H65  C37  C32  119.45  3.000
 ESK  H65  C37  C36  119.57  3.000
 ESK  C32  C37  C36  120.98  3.000
 ESK  H39  O1   C2   108.28  3.000
 ESK  C9   N8   C16  113.79  3.000
 ESK  C9   N8   C7   122.02  3.000
 ESK  C16  N8   C7   123.19  3.000
 ESK  H46  C9   H45  107.65  3.000
 ESK  H46  C9   N8   111.27  3.000
 ESK  H45  C9   N8   111.53  3.000
 ESK  H46  C9   C10  112.22  3.000
 ESK  H45  C9   C10  111.81  3.000
 ESK  N8   C9   C10  102.38  3.000
 ESK  C30  C18  N19  119.94  3.000
 ESK  C30  C18  C13  124.02  3.000
 ESK  N19  C18  C13  116.01  3.000
 ESK  C20  N19  C18  118.76  3.000
 ESK  N28  C20  N21  118.35  3.000
 ESK  N28  C20  N19  124.91  3.000
 ESK  N21  C20  N19  116.73  3.000
 ESK  H50  N21  C20  115.97  3.000
 ESK  H50  N21  C22  118.01  3.000
 ESK  C20  N21  C22  124.39  3.000
 ESK  C26  O25  C24  111.98  3.000
 ESK  C29  N28  C20  116.36  3.000
 ESK  H60  C29  C30  120.00  3.000
 ESK  H60  C29  N28  117.08  3.000
 ESK  C30  C29  N28  122.91  3.000
 ESK  CL1  C30  C29  119.07  3.000
 ESK  CL1  C30  C18  123.77  3.000
 ESK  C29  C30  C18  117.09  3.000
 ESK  C33  C32  C37  118.63  3.000
 ESK  C37  C32  C3   119.12  3.000
 ESK  C33  C32  C3   122.25  3.000
 ESK  H61  C33  C34  118.73  3.000
 ESK  H61  C33  C32  120.78  3.000
 ESK  C34  C33  C32  120.49  3.000
 ESK  H62  C34  C33  119.62  3.000
 ESK  H62  C34  C35  119.98  3.000
 ESK  C33  C34  C35  120.40  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
 ESK  CONST_01  C13  C14  C15  C10    0.00   0.0  0
 ESK  CONST_02  C13  C12  C11  C10    0.00   0.0  0
 ESK  CONST_03  C18  C13  C12  C11  180.00   0.0  0
 ESK  CONST_04  C14  C13  C12  C11    0.00   0.0  0
 ESK  CONST_05  C14  C15  C10  C11    0.00   0.0  0
 ESK  CONST_08  C15  C14  C13  C12    0.00   0.0  0
 ESK  CONST_09  C15  C10  C11  C12    0.00   0.0  0
 ESK  CONST_10  C20  N19  C18  C13  180.00   0.0  0
 ESK  CONST_11  C29  C30  C18  C13  180.00   0.0  0
 ESK  CONST_14  C18  C13  C14  C15  180.00   0.0  0
 ESK  CONST_15  C32  C33  C34  C35    0.00   0.0  0
 ESK  CONST_16  C32  C37  C36  C35    0.00   0.0  0
 ESK  CONST_17  C33  C34  C35  C36    0.00   0.0  0
 ESK  CONST_18  C33  C32  C37  C36    0.00   0.0  0
 ESK  CONST_19  C34  C33  C32  C37    0.00   0.0  0
 ESK  CONST_20  C34  C35  C36  C37    0.00   0.0  0
 ESK  CONST_21  N28  C20  N19  C18    0.00   0.0  0
 ESK  CONST_22  N28  C29  C30  C18    0.00   0.0  0
 ESK  CONST_23  C29  N28  C20  N19    0.00   0.0  0
 ESK  CONST_24  C29  C30  C18  N19    0.00   0.0  0
 ESK  CONST_25  C30  C18  N19  C20    0.00   0.0  0
 ESK  CONST_26  C30  C29  N28  C20    0.00   0.0  0
 ESK  CONST_27  C9   N8   C16  C15    0.00   0.0  0
 ESK  CONST_28  C34  C33  C32  C3   180.00   0.0  0
 ESK  CONST_29  C36  C37  C32  C3   180.00   0.0  0
 ESK  CONST_30  CL1  C30  C18  C13    0.00   0.0  0
 ESK  CONST_31  N21  C20  N19  C18  180.00   0.0  0
 ESK  CONST_32  CL1  C30  C18  N19  180.00   0.0  0
 ESK  CONST_33  C29  N28  C20  N21  180.00   0.0  0
 ESK  CONST_34  CL1  C30  C29  N28  180.00   0.0  0
 ESK  CONST_35  N19  C20  N21  C22  180.00   0.0  0
 ESK  CONST_36  N28  C20  N21  C22    0.00   0.0  0
 ESK  CONST_37  C15  C16  N8   C7   180.00   0.0  0
 ESK  CONST_38  C9   N8   C16  O17  180.00   0.0  0
 ESK  CONST_39  H49  C14  C15  C10  180.00   0.0  0
 ESK  CONST_40  H48  C12  C11  C10  180.00   0.0  0
 ESK  CONST_41  H47  C11  C12  C13  180.00   0.0  0
 ESK  CONST_42  H61  C33  C34  C35  180.00   0.0  0
 ESK  CONST_43  H65  C37  C36  C35  180.00   0.0  0
 ESK  CONST_44  H62  C34  C35  C36  180.00   0.0  0
 ESK  CONST_45  H63  C35  C36  C37  180.00   0.0  0
 ESK  CONST_46  H60  C29  C30  C18  180.00   0.0  0
 ESK  CONST_47  H64  C36  C37  C32  180.00   0.0  0
 ESK  CONST_48  O17  C16  N8   C7     0.00   0.0  0
 ESK  CONST_49  H50  N21  C20  N19    0.00   0.0  0
 ESK  CONST_50  C7   C5   N4   C3   180.00   0.0  0
 ESK  CONST_51  O6   C5   N4   C3     0.00   0.0  0
 ESK  CONST_52  H42  N4   C5   C7     0.00   0.0  0
 ESK  Var_01    O25  C26  C27  C22   56.69  30.0  1
 ESK  Var_02    O25  C24  C23  C22  -56.14  30.0  1
 ESK  Var_03    C27  C26  O25  C24  -59.82  30.0  1
 ESK  Var_04    H45  C9   C10  C11  -62.07  30.0  1
 ESK  Var_05    C16  N8   C7   C5    87.81  30.0  2
 ESK  Var_06    N8   C7   C5   N4   172.98  30.0  2

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
 ESK  chir_01  C3   N4   C2   C32  positiv
 ESK  chir_02  C22  C27  C23  N21  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
 ESK  plan-1  C13  0.020
 ESK  plan-1  C18  0.020
 ESK  plan-1  N19  0.020
 ESK  plan-1  C20  0.020
 ESK  plan-1  N21  0.020
 ESK  plan-1  N28  0.020
 ESK  plan-1  C29  0.020
 ESK  plan-1  C30  0.020
 ESK  plan-1  CL1  0.020
 ESK  plan-1  H60  0.020
 ESK  plan-2  C3   0.020
 ESK  plan-2  C35  0.020
 ESK  plan-2  C36  0.020
 ESK  plan-2  C37  0.020
 ESK  plan-2  C32  0.020
 ESK  plan-2  C33  0.020
 ESK  plan-2  C34  0.020
 ESK  plan-2  H63  0.020
 ESK  plan-2  H64  0.020
 ESK  plan-2  H65  0.020
 ESK  plan-2  H61  0.020
 ESK  plan-2  H62  0.020
 ESK  plan-3  C3   0.020
 ESK  plan-3  N4   0.020
 ESK  plan-3  C5   0.020
 ESK  plan-3  C7   0.020
 ESK  plan-3  O6   0.020
 ESK  plan-3  H42  0.020
 ESK  plan-4  C22  0.020
 ESK  plan-4  C20  0.020
 ESK  plan-4  N21  0.020
 ESK  plan-4  H50  0.020
 ESK  plan-5  C7   0.020
 ESK  plan-5  C10  0.020
 ESK  plan-5  C11  0.020
 ESK  plan-5  C12  0.020
 ESK  plan-5  C13  0.020
 ESK  plan-5  C14  0.020
 ESK  plan-5  C15  0.020
 ESK  plan-5  C16  0.020
 ESK  plan-5  O17  0.020
 ESK  plan-5  N8   0.020
 ESK  plan-5  C9   0.020
 ESK  plan-5  C18  0.020
 ESK  plan-5  H47  0.020
 ESK  plan-5  H48  0.020
 ESK  plan-5  H49  0.020

