# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 19:09:31 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: 4-({5-chloro-4-[(cis-4-hydroxy-4-methylcyclohexyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)-N,N-dimethyl-3-{[(2R)-1,1,1-trifluoropropan-2-yl]oxy}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](Oc1cc(ccc1Nc2nc3[nH]cc(Cl)c3c(O[C@@H]4CC[C@](C)(O)CC4)n2)C(=O)N(C)C)C(F)(F)F
#
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
 KE7  KE7  4-({5-chloro-4-[(cis-4-hydroxy-4-methylcyclohexyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)-N,N-dimethyl-3-{[(2R)-1,1,1-trifluoropropan-2-yl]oxy}benzamide  ligand  67  38  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KE7
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
 KE7  C1   C   CR6   0   0.601  -0.5828  -1.5310   0.1132
 KE7  C2   C   CR6   0   0.540  -2.8693  -1.4701   0.0153
 KE7  C3   C   CH1   0   0.053  -4.0342   0.5757   0.3938
 KE7  C4   C   CR56  0  -0.025  -2.8785  -2.8349  -0.3122
 KE7  C5   C   CR56  0   0.537  -1.6107  -3.4250  -0.3883
 KE7  C6   C   CR15  0   0.020  -3.1165  -5.0032  -0.8438
 KE7  N1   N   N     0  -0.531  -1.7370  -0.8488   0.2333
 KE7  N2   N   NR15  0  -0.673  -1.7762  -4.7254  -0.7077
 KE7  N3   N   N     0  -0.509  -0.4467  -2.8054  -0.1844
 KE7  O1   O   O2    0  -0.468  -4.0199  -0.8341   0.0968
 KE7  C7   C   CR5   0  -0.255  -3.8190  -3.8615  -0.6075
 KE7  C8   C   CH2   0  -0.452  -5.4377   0.9076   0.8666
 KE7  C9   C   CH2   0  -0.441  -5.5523   2.3975   1.1783
 KE7  C10  C   CT    0   0.210  -5.1628   3.2865  -0.0030
 KE7  C11  C   CH2   0  -0.463  -3.7665   2.8890  -0.4919
 KE7  C12  C   CH2   0  -0.460  -3.6578   1.4046  -0.8247
 KE7  C13  C   CH3   0  -0.666  -5.1842   4.7567   0.4033
 KE7  C14  C   CR6   0   0.282   1.8534  -0.9729   0.1122
 KE7  C15  C   CR16  0  -0.306   2.4352  -2.2248  -0.0917
 KE7  O2   O   OH1   0  -0.680  -6.1294   3.0448  -1.0167
 KE7  CL1  CL  CL    0  -0.152  -5.5231  -3.7025  -0.6568
 KE7  N4   N   NH1   0  -0.763   0.5111  -0.7415   0.3345
 KE7  C16  C   CR16  0  -0.265   3.8016  -2.3411  -0.2942
 KE7  C17  C   CR6   0  -0.069   4.6275  -1.2247  -0.2951
 KE7  C20  C   C     0   0.512   6.0828  -1.2995  -0.6181
 KE7  O3   O   O     0  -0.495   6.5617  -0.5074  -1.4231
 KE7  N5   N   NT    0  -0.443   6.8156  -2.2696  -0.0359
 KE7  C22  C   CH3   0  -0.533   6.4528  -2.9659   1.1827
 KE7  C21  C   CH3   0  -0.525   8.1845  -2.4732  -0.4639
 KE7  C18  C   CR16  0  -0.356   4.0539   0.0301  -0.1041
 KE7  C19  C   CR6   0   0.309   2.6970   0.1544   0.1056
 KE7  O4   O   O2    0  -0.513   2.1183   1.3665   0.3614
 KE7  C23  C   CH1   0  -0.181   2.2871   2.4205  -0.5727
 KE7  C24  C   CH3   0  -0.694   2.4699   3.7182   0.1864
 KE7  C25  C   CT    0   1.010   1.0593   2.4395  -1.4758
 KE7  F2   F   F     0  -0.304   0.9111   1.2811  -2.1298
 KE7  F3   F   F     0  -0.306  -0.0705   2.6466  -0.7878
 KE7  F1   F   F     0  -0.303   1.1509   3.4065  -2.3945
 KE7  H1   H   HCH1  0   0.232  -3.3186   0.7706   1.1990
 KE7  H2   H   HCR5  0   0.308  -3.4616  -5.9909  -1.0975
 KE7  H3   H   HNR5  0   0.420  -1.0323  -5.3925  -0.8383
 KE7  H4   H   HCH2  0   0.231  -6.1594   0.6310   0.0937
 KE7  H5   H   HCH2  0   0.242  -5.6821   0.3271   1.7593
 KE7  H6   H   HCH2  0   0.241  -6.5725   2.6311   1.4952
 KE7  H7   H   HCH2  0   0.226  -4.9039   2.6478   2.0236
 KE7  H8   H   HCH2  0   0.239  -3.4925   3.4866  -1.3673
 KE7  H9   H   HCH2  0   0.225  -3.0367   3.1399   0.2846
 KE7  H10  H   HCH2  0   0.250  -2.6380   1.1798  -1.1390
 KE7  H11  H   HCH2  0   0.226  -4.3220   1.1509  -1.6555
 KE7  H12  H   HCH3  0   0.223  -4.4676   4.9586   1.2005
 KE7  H13  H   HCH3  0   0.227  -4.9216   5.3996  -0.4406
 KE7  H14  H   HCH3  0   0.231  -6.1743   5.0495   0.7569
 KE7  H15  H   HCR6  0   0.290   1.8145  -3.1057  -0.1069
 KE7  H16  H   HOH1  0   0.441  -5.8676   3.5324  -1.8051
 KE7  H17  H   HNH1  0   0.403   0.2638   0.2126   0.5452
 KE7  H18  H   HCR6  0   0.267   4.2131  -3.3277  -0.4654
 KE7  H19  H   HCH3  0   0.244   6.3056  -4.0326   1.0052
 KE7  H20  H   HCH3  0   0.254   7.2552  -2.8514   1.9137
 KE7  H21  H   HCH3  0   0.263   5.5473  -2.5592   1.6214
 KE7  H22  H   HCH3  0   0.253   8.3018  -2.2356  -1.5169
 KE7  H23  H   HCH3  0   0.239   8.8846  -1.8636   0.1129
 KE7  H24  H   HCH3  0   0.246   8.4465  -3.5206  -0.3177
 KE7  H25  H   HCR6  0   0.279   4.6792   0.9150  -0.1027
 KE7  H26  H   HCH1  0   0.287   3.1556   2.2429  -1.2162
 KE7  H27  H   HCH3  0   0.252   1.6449   3.9036   0.8734
 KE7  H28  H   HCH3  0   0.264   3.3918   3.6684   0.7636
 KE7  H29  H   HCH3  0   0.254   2.5533   4.5643  -0.4932

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
 KE7  C6   N2   aromatic  1.376  0.020  1.376
 KE7  C6   C7   aromatic  1.361  0.020  1.361
 KE7  CL1  C7   single    1.712  0.020  1.712
 KE7  N2   C5   aromatic  1.349  0.020  1.349
 KE7  C7   C4   aromatic  1.423  0.020  1.423
 KE7  C5   C4   aromatic  1.400  0.020  1.400
 KE7  C5   N3   aromatic  1.334  0.020  1.334
 KE7  C4   C2   aromatic  1.404  0.020  1.404
 KE7  N3   C1   aromatic  1.316  0.020  1.316
 KE7  C2   O1   single    1.317  0.020  1.317
 KE7  C2   N1   aromatic  1.310  0.020  1.310
 KE7  O1   C3   single    1.441  0.020  1.441
 KE7  C12  C3   single    1.521  0.020  1.521
 KE7  C12  C11  single    1.525  0.020  1.525
 KE7  C1   N1   aromatic  1.346  0.020  1.346
 KE7  C1   N4   single    1.367  0.020  1.367
 KE7  O2   C10  single    1.421  0.020  1.421
 KE7  C3   C8   single    1.518  0.020  1.518
 KE7  C8   C9   single    1.526  0.020  1.526
 KE7  C11  C10  single    1.532  0.020  1.532
 KE7  N4   C14  single    1.380  0.020  1.380
 KE7  C10  C9   single    1.529  0.020  1.529
 KE7  C10  C13  single    1.525  0.020  1.525
 KE7  C15  C14  aromatic  1.395  0.020  1.395
 KE7  C15  C16  aromatic  1.386  0.020  1.386
 KE7  C14  C19  aromatic  1.408  0.020  1.408
 KE7  C16  C17  aromatic  1.389  0.020  1.389
 KE7  O4   C19  single    1.367  0.020  1.367
 KE7  O4   C23  single    1.419  0.020  1.419
 KE7  C19  C18  aromatic  1.379  0.020  1.379
 KE7  C24  C23  single    1.514  0.020  1.514
 KE7  F2   C25  single    1.338  0.020  1.338
 KE7  C17  C18  aromatic  1.393  0.020  1.393
 KE7  C17  C20  single    1.493  0.020  1.493
 KE7  C23  C25  single    1.524  0.020  1.524
 KE7  C22  N5   single    1.450  0.020  1.450
 KE7  C25  F3   single    1.339  0.020  1.339
 KE7  C25  F1   single    1.337  0.020  1.337
 KE7  C20  N5   single    1.348  0.020  1.348
 KE7  C20  O3   double    1.227  0.020  1.227
 KE7  N5   C21  single    1.449  0.020  1.449
 KE7  C3   H1   single    0.970  0.020  1.090
 KE7  C6   H2   single    0.930  0.020  1.080
 KE7  N2   H3   single    0.860  0.020  1.020
 KE7  C8   H4   single    0.970  0.020  1.090
 KE7  C8   H5   single    0.970  0.020  1.090
 KE7  C9   H6   single    0.970  0.020  1.090
 KE7  C9   H7   single    0.970  0.020  1.090
 KE7  C11  H8   single    0.970  0.020  1.090
 KE7  C11  H9   single    0.970  0.020  1.090
 KE7  C12  H10  single    0.970  0.020  1.090
 KE7  C12  H11  single    0.970  0.020  1.090
 KE7  C13  H12  single    0.970  0.020  1.090
 KE7  C13  H13  single    0.970  0.020  1.090
 KE7  C13  H14  single    0.970  0.020  1.090
 KE7  C15  H15  single    0.930  0.020  1.080
 KE7  O2   H16  single    0.850  0.020  0.980
 KE7  N4   H17  single    0.860  0.020  1.020
 KE7  C16  H18  single    0.930  0.020  1.080
 KE7  C22  H19  single    0.970  0.020  1.090
 KE7  C22  H20  single    0.970  0.020  1.090
 KE7  C22  H21  single    0.970  0.020  1.090
 KE7  C21  H22  single    0.970  0.020  1.090
 KE7  C21  H23  single    0.970  0.020  1.090
 KE7  C21  H24  single    0.970  0.020  1.090
 KE7  C18  H25  single    0.930  0.020  1.080
 KE7  C23  H26  single    0.970  0.020  1.090
 KE7  C24  H27  single    0.970  0.020  1.090
 KE7  C24  H28  single    0.970  0.020  1.090
 KE7  C24  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
 KE7  N4   C1   N3   120.88  3.000
 KE7  N4   C1   N1   112.27  3.000
 KE7  N3   C1   N1   126.85  3.000
 KE7  O1   C2   N1   121.05  3.000
 KE7  N1   C2   C4   120.38  3.000
 KE7  O1   C2   C4   118.57  3.000
 KE7  H1   C3   C12  109.30  3.000
 KE7  H1   C3   C8   109.65  3.000
 KE7  C12  C3   C8   111.05  3.000
 KE7  H1   C3   O1   108.63  3.000
 KE7  C8   C3   O1   106.70  3.000
 KE7  C12  C3   O1   111.45  3.000
 KE7  C7   C4   C5   106.44  3.000
 KE7  C5   C4   C2   114.61  3.000
 KE7  C7   C4   C2   138.95  3.000
 KE7  N3   C5   N2   126.21  3.000
 KE7  N3   C5   C4   125.86  3.000
 KE7  N2   C5   C4   107.94  3.000
 KE7  H2   C6   C7   130.16  3.000
 KE7  H2   C6   N2   121.39  3.000
 KE7  C7   C6   N2   108.44  3.000
 KE7  C2   N1   C1   119.08  3.000
 KE7  H3   N2   C6   124.95  3.000
 KE7  H3   N2   C5   125.33  3.000
 KE7  C6   N2   C5   109.73  3.000
 KE7  C5   N3   C1   113.21  3.000
 KE7  C3   O1   C2   119.59  3.000
 KE7  CL1  C7   C6   125.91  3.000
 KE7  CL1  C7   C4   126.63  3.000
 KE7  C6   C7   C4   107.46  3.000
 KE7  H5   C8   H4   107.19  3.000
 KE7  H5   C8   C9   109.57  3.000
 KE7  H4   C8   C9   109.99  3.000
 KE7  H5   C8   C3   110.20  3.000
 KE7  H4   C8   C3   109.57  3.000
 KE7  C9   C8   C3   110.27  3.000
 KE7  H7   C9   H6   106.27  3.000
 KE7  H7   C9   C10  108.23  3.000
 KE7  H6   C9   C10  109.71  3.000
 KE7  H7   C9   C8   109.67  3.000
 KE7  H6   C9   C8   109.74  3.000
 KE7  C10  C9   C8   113.00  3.000
 KE7  O2   C10  C13  110.14  3.000
 KE7  C13  C10  C11  110.36  3.000
 KE7  O2   C10  C11  110.37  3.000
 KE7  C13  C10  C9   110.55  3.000
 KE7  C11  C10  C9   109.14  3.000
 KE7  O2   C10  C9   106.19  3.000
 KE7  H9   C11  H8   105.98  3.000
 KE7  H9   C11  C12  109.29  3.000
 KE7  H8   C11  C12  109.81  3.000
 KE7  H9   C11  C10  108.77  3.000
 KE7  H8   C11  C10  109.98  3.000
 KE7  C12  C11  C10  112.78  3.000
 KE7  H11  C12  H10  107.53  3.000
 KE7  H11  C12  C11  110.39  3.000
 KE7  H10  C12  C11  109.28  3.000
 KE7  H11  C12  C3   109.38  3.000
 KE7  H10  C12  C3   110.48  3.000
 KE7  C11  C12  C3   109.75  3.000
 KE7  H14  C13  H13  108.08  3.000
 KE7  H14  C13  H12  108.03  3.000
 KE7  H13  C13  H12  107.31  3.000
 KE7  H14  C13  C10  110.95  3.000
 KE7  H13  C13  C10  110.97  3.000
 KE7  H12  C13  C10  111.34  3.000
 KE7  C19  C14  N4   116.69  3.000
 KE7  C19  C14  C15  117.89  3.000
 KE7  N4   C14  C15  125.41  3.000
 KE7  H15  C15  C16  119.81  3.000
 KE7  H15  C15  C14  119.68  3.000
 KE7  C16  C15  C14  120.50  3.000
 KE7  H16  O2   C10  108.23  3.000
 KE7  H17  N4   C14  115.53  3.000
 KE7  H17  N4   C1   112.60  3.000
 KE7  C14  N4   C1   130.95  3.000
 KE7  H18  C16  C17  120.43  3.000
 KE7  H18  C16  C15  118.31  3.000
 KE7  C17  C16  C15  121.26  3.000
 KE7  C18  C17  C20  118.44  3.000
 KE7  C20  C17  C16  122.67  3.000
 KE7  C18  C17  C16  118.64  3.000
 KE7  N5   C20  O3   122.41  3.000
 KE7  O3   C20  C17  119.36  3.000
 KE7  N5   C20  C17  118.20  3.000
 KE7  C21  N5   C22  114.67  3.000
 KE7  C21  N5   C20  119.16  3.000
 KE7  C22  N5   C20  124.94  3.000
 KE7  H21  C22  H20  107.66  3.000
 KE7  H21  C22  H19  108.63  3.000
 KE7  H20  C22  H19  108.09  3.000
 KE7  H21  C22  N5   111.64  3.000
 KE7  H20  C22  N5   109.18  3.000
 KE7  H19  C22  N5   111.50  3.000
 KE7  H24  C21  H23  108.15  3.000
 KE7  H24  C21  H22  108.33  3.000
 KE7  H23  C21  H22  108.69  3.000
 KE7  H24  C21  N5   108.83  3.000
 KE7  H23  C21  N5   111.78  3.000
 KE7  H22  C21  N5   110.97  3.000
 KE7  H25  C18  C19  119.61  3.000
 KE7  H25  C18  C17  119.89  3.000
 KE7  C19  C18  C17  120.49  3.000
 KE7  O4   C19  C18  121.67  3.000
 KE7  C18  C19  C14  121.21  3.000
 KE7  O4   C19  C14  117.08  3.000
 KE7  C23  O4   C19  119.02  3.000
 KE7  H26  C23  C25  107.01  3.000
 KE7  H26  C23  C24  109.73  3.000
 KE7  C25  C23  C24  112.56  3.000
 KE7  H26  C23  O4   111.14  3.000
 KE7  C25  C23  O4   107.67  3.000
 KE7  C24  C23  O4   108.72  3.000
 KE7  H29  C24  H28  107.56  3.000
 KE7  H29  C24  H27  108.63  3.000
 KE7  H28  C24  H27  108.35  3.000
 KE7  H29  C24  C23  111.24  3.000
 KE7  H28  C24  C23  109.19  3.000
 KE7  H27  C24  C23  111.74  3.000
 KE7  F1   C25  F3   107.40  3.000
 KE7  F1   C25  F2   107.33  3.000
 KE7  F3   C25  F2   106.94  3.000
 KE7  F1   C25  C23  111.16  3.000
 KE7  F3   C25  C23  112.16  3.000
 KE7  F2   C25  C23  111.59  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
 KE7  CONST_01  N2   C5   N3   C1    180.00   0.0  0
 KE7  CONST_02  C4   C5   N3   C1      0.00   0.0  0
 KE7  CONST_03  C4   C2   N1   C1      0.00   0.0  0
 KE7  CONST_04  C6   C7   C4   C2    180.00   0.0  0
 KE7  CONST_05  N2   C5   C4   C2    180.00   0.0  0
 KE7  CONST_06  N3   C5   C4   C2      0.00   0.0  0
 KE7  CONST_07  N3   C1   N1   C2      0.00   0.0  0
 KE7  CONST_08  N2   C6   C7   C4      0.00   0.0  0
 KE7  CONST_09  C6   N2   C5   C4      0.00   0.0  0
 KE7  CONST_10  C7   C6   N2   C5      0.00   0.0  0
 KE7  CONST_11  C6   C7   C4   C5      0.00   0.0  0
 KE7  CONST_12  N1   C2   C4   C5      0.00   0.0  0
 KE7  CONST_13  N1   C1   N3   C5      0.00   0.0  0
 KE7  CONST_14  N3   C5   N2   C6    180.00   0.0  0
 KE7  CONST_15  C7   C4   C2   N1    180.00   0.0  0
 KE7  CONST_16  C7   C4   C5   N2      0.00   0.0  0
 KE7  CONST_17  C7   C4   C5   N3    180.00   0.0  0
 KE7  CONST_18  C17  C16  C15  C14     0.00   0.0  0
 KE7  CONST_19  C17  C18  C19  C14     0.00   0.0  0
 KE7  CONST_20  C18  C19  C14  C15     0.00   0.0  0
 KE7  CONST_21  C18  C17  C16  C15     0.00   0.0  0
 KE7  CONST_22  C19  C14  C15  C16     0.00   0.0  0
 KE7  CONST_23  C19  C18  C17  C16     0.00   0.0  0
 KE7  CONST_24  O1   C2   N1   C1    180.00   0.0  0
 KE7  CONST_25  CL1  C7   C4   C2      0.00   0.0  0
 KE7  CONST_26  N4   C1   N1   C2    180.00   0.0  0
 KE7  CONST_27  CL1  C7   C4   C5    180.00   0.0  0
 KE7  CONST_28  O1   C2   C4   C5    180.00   0.0  0
 KE7  CONST_29  N4   C1   N3   C5    180.00   0.0  0
 KE7  CONST_30  CL1  C7   C6   N2    180.00   0.0  0
 KE7  CONST_31  C7   C4   C2   O1      0.00   0.0  0
 KE7  CONST_32  O4   C19  C14  C15   180.00   0.0  0
 KE7  CONST_33  C20  C17  C16  C15   180.00   0.0  0
 KE7  CONST_34  C16  C15  C14  N4    180.00   0.0  0
 KE7  CONST_35  C18  C19  C14  N4    180.00   0.0  0
 KE7  CONST_36  O4   C19  C18  C17   180.00   0.0  0
 KE7  CONST_37  C19  C18  C17  C20   180.00   0.0  0
 KE7  CONST_38  H2   C6   C7   C4    180.00   0.0  0
 KE7  CONST_39  H3   N2   C5   C4    180.00   0.0  0
 KE7  CONST_40  H18  C16  C15  C14   180.00   0.0  0
 KE7  CONST_41  H25  C18  C19  C14   180.00   0.0  0
 KE7  CONST_42  H15  C15  C16  C17   180.00   0.0  0
 KE7  CONST_44  C21  N5   C20  C17   180.00   0.0  0
 KE7  CONST_46  C21  N5   C20  O3      0.00   0.0  0
 KE7  Var_01    C10  C11  C12  C3    -57.15  30.0  1
 KE7  Var_02    C10  C9   C8   C3     55.87  30.0  1
 KE7  Var_03    C15  C14  N4   C1    -17.26  30.0  2
 KE7  Var_04    C4   C2   O1   C3   -178.23  30.0  1
 KE7  Var_05    C14  N4   C1   N1   -168.49  30.0  2
 KE7  Var_06    N5   C20  C17  C16   -46.51  30.0  2
 KE7  Var_07    H19  C22  N5   C20   117.32  30.0  3
 KE7  Var_08    H22  C21  N5   C20   -31.94  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
 KE7  chir_01  C3   O1   C12  C8   negativ
 KE7  chir_02  C10  C11  C9   C13  negativ
 KE7  chir_03  C23  O4   C24  C25  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
 KE7  plan-1  C14  0.020
 KE7  plan-1  C15  0.020
 KE7  plan-1  N4   0.020
 KE7  plan-1  C16  0.020
 KE7  plan-1  C17  0.020
 KE7  plan-1  C20  0.020
 KE7  plan-1  C18  0.020
 KE7  plan-1  C19  0.020
 KE7  plan-1  O4   0.020
 KE7  plan-1  H15  0.020
 KE7  plan-1  H18  0.020
 KE7  plan-1  H25  0.020
 KE7  plan-2  C1   0.020
 KE7  plan-2  C2   0.020
 KE7  plan-2  C4   0.020
 KE7  plan-2  C5   0.020
 KE7  plan-2  C6   0.020
 KE7  plan-2  N1   0.020
 KE7  plan-2  N2   0.020
 KE7  plan-2  N3   0.020
 KE7  plan-2  O1   0.020
 KE7  plan-2  C7   0.020
 KE7  plan-2  CL1  0.020
 KE7  plan-2  N4   0.020
 KE7  plan-2  H2   0.020
 KE7  plan-2  H3   0.020
 KE7  plan-3  C17  0.020
 KE7  plan-3  C20  0.020
 KE7  plan-3  O3   0.020
 KE7  plan-3  N5   0.020
 KE7  plan-3  C22  0.020
 KE7  plan-3  C21  0.020

