# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 22:30:02 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: 1-acetyl-4-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCN(CC1)c2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2
#
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
 KLN  KLN  1-acetyl-4-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine  ligand  64  36  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KLN
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
 KLN  N1    N   NR5   0  -0.405  -2.4103  -2.9387  -0.9152
 KLN  C1    C   CR15  0   0.096  -2.5842  -4.1093  -0.2596
 KLN  N2    N   N     0  -0.451  -1.4628  -4.7681  -0.1323
 KLN  C2    C   CR15  0  -0.213  -0.5133  -3.9889  -0.7338
 KLN  C3    C   CR15  0  -0.116  -1.0806  -2.8500  -1.2255
 KLN  C4    C   CH2   0  -0.336  -3.4291  -1.9663  -1.2073
 KLN  C5    C   CT    0   0.420  -3.6012  -0.9534  -0.0569
 KLN  O1    O   O2    0  -0.492  -2.4093  -0.2282   0.0861
 KLN  C6    C   CH1   0  -0.034  -1.9041  -0.3574   1.4061
 KLN  C7    C   CH2   0  -0.217  -2.6677  -1.5565   1.9605
 KLN  O2    O   O2    0  -0.496  -3.8114  -1.6504   1.1339
 KLN  C8    C   CR6   0   0.236  -4.7735  -0.0047  -0.3264
 KLN  C9    C   CR6   0  -0.107  -5.3680   0.7944   0.6544
 KLN  C10   C   CR16  0  -0.146  -6.4098   1.6634   0.3635
 KLN  C11   C   CR6   0  -0.062  -6.8774   1.7557  -0.9347
 KLN  C12   C   CR16  0  -0.178  -6.3139   0.9934  -1.9395
 KLN  C13   C   CR16  0  -0.340  -5.2776   0.1329  -1.6188
 KLN  CL1   CL  CL    0  -0.107  -8.1738   2.8381  -1.2921
 KLN  C14   C   CH2   0  -0.202  -0.4130  -0.5798   1.3945
 KLN  O3    O   O2    0  -0.480   0.1933   0.5660   0.8402
 KLN  C15   C   CR6   0   0.362   1.5407   0.5823   0.7138
 KLN  C16   C   CR16  0  -0.334   2.0952   1.7156   0.1156
 KLN  C17   C   CR16  0  -0.299   3.4603   1.8307  -0.0410
 KLN  C18   C   CR6   0   0.330   4.3345   0.8154   0.3742
 KLN  C19   C   CR16  0  -0.337   3.7673  -0.3126   0.9598
 KLN  C20   C   CR16  0  -0.370   2.3897  -0.4283   1.1393
 KLN  N3    N   NT    0  -0.518   5.7193   0.9885   0.2185
 KLN  C21   C   CH2   0  -0.299   6.5821   0.0458   0.8981
 KLN  C22   C   CH2   0  -0.314   8.0126   0.5617   0.9163
 KLN  N4    N   NT    0  -0.445   8.4713   0.8484  -0.4265
 KLN  C23   C   CH2   0  -0.311   7.6061   1.7805  -1.1218
 KLN  C24   C   CH2   0  -0.302   6.1786   1.2635  -1.1367
 KLN  C25   C   C     0   0.516   9.5345   0.2755  -1.0340
 KLN  O4    O   O     0  -0.507   9.8442   0.5427  -2.1888
 KLN  C26   C   CH3   0  -0.807  10.3449  -0.7115  -0.2252
 KLN  CL2   CL  CL    0  -0.100  -4.8615   0.7945   2.3101
 KLN  H1    H   HCR5  0   0.281  -3.5534  -4.4310   0.0905
 KLN  H3    H   HCR5  0   0.293  -0.6690  -2.0135  -1.7646
 KLN  H4C1  H   HCH2  0   0.287  -3.1553  -1.4629  -2.1326
 KLN  H4C2  H   HCH2  0   0.294  -4.3701  -2.4896  -1.3787
 KLN  H2    H   HCR5  0   0.253   0.5228  -4.2858  -0.7863
 KLN  H6    H   HCH1  0   0.252  -2.1258   0.5500   1.9761
 KLN  H7C1  H   HCH2  0   0.238  -2.0754  -2.4779   1.9114
 KLN  H7C2  H   HCH2  0   0.260  -2.9832  -1.4067   2.9931
 KLN  H141  H   HCH2  0   0.240  -0.0810  -0.7440   2.4280
 KLN  H142  H   HCH2  0   0.232  -0.1650  -1.4775   0.8171
 KLN  H13   H   HCR6  0   0.283  -4.8635  -0.4447  -2.4311
 KLN  H10   H   HCR6  0   0.304  -6.8465   2.2659   1.1477
 KLN  H12   H   HCR6  0   0.291  -6.6670   1.0590  -2.9591
 KLN  H20   H   HCR6  0   0.276   2.0132  -1.3277   1.6074
 KLN  H16   H   HCR6  0   0.260   1.4467   2.5190  -0.2119
 KLN  H19   H   HCR6  0   0.269   4.3835  -1.1363   1.2939
 KLN  H17   H   HCR6  0   0.262   3.8557   2.7388  -0.4786
 KLN  H211  H   HCH2  0   0.258   6.2505  -0.0695   1.9313
 KLN  H212  H   HCH2  0   0.215   6.5639  -0.9518   0.4317
 KLN  H241  H   HCH2  0   0.220   6.1243   0.3609  -1.7640
 KLN  H242  H   HCH2  0   0.259   5.5432   2.0178  -1.5978
 KLN  H221  H   HCH2  0   0.247   8.0571   1.4772   1.5145
 KLN  H222  H   HCH2  0   0.278   8.6496  -0.1723   1.4000
 KLN  H231  H   HCH2  0   0.244   7.6374   2.7484  -0.6114
 KLN  H232  H   HCH2  0   0.268   7.9590   1.9251  -2.1388
 KLN  H261  H   HCH3  0   0.265   9.7507  -1.5773   0.0702
 KLN  H262  H   HCH3  0   0.269  11.1794  -1.0602  -0.8278
 KLN  H263  H   HCH3  0   0.266  10.7431  -0.2623   0.6851

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
 KLN  N1   C1    aromatic  1.353  0.020  1.353
 KLN  C1   N2    aromatic  1.307  0.020  1.307
 KLN  N2   C2    aromatic  1.368  0.020  1.368
 KLN  N1   C3    aromatic  1.368  0.020  1.368
 KLN  C2   C3    aromatic  1.364  0.020  1.364
 KLN  N1   C4    single    1.438  0.020  1.438
 KLN  C4   C5    single    1.542  0.020  1.542
 KLN  C5   O1    single    1.403  0.020  1.403
 KLN  O1   C6    single    1.419  0.020  1.419
 KLN  C6   C7    single    1.526  0.020  1.526
 KLN  C5   O2    single    1.396  0.020  1.396
 KLN  C7   O2    single    1.414  0.020  1.414
 KLN  C5   C8    single    1.532  0.020  1.532
 KLN  C8   C9    aromatic  1.398  0.020  1.398
 KLN  C9   C10   aromatic  1.388  0.020  1.388
 KLN  C10  C11   aromatic  1.383  0.020  1.383
 KLN  C11  C12   aromatic  1.381  0.020  1.381
 KLN  C8   C13   aromatic  1.394  0.020  1.394
 KLN  C12  C13   aromatic  1.385  0.020  1.385
 KLN  C11  CL1   single    1.726  0.020  1.726
 KLN  C6   C14   single    1.508  0.020  1.508
 KLN  C14  O3    single    1.410  0.020  1.410
 KLN  O3   C15   single    1.353  0.020  1.353
 KLN  C15  C16   aromatic  1.396  0.020  1.396
 KLN  C17  C16   aromatic  1.379  0.020  1.379
 KLN  C18  C17   aromatic  1.403  0.020  1.403
 KLN  C19  C18   aromatic  1.392  0.020  1.392
 KLN  C20  C19   aromatic  1.394  0.020  1.394
 KLN  C15  C20   aromatic  1.387  0.020  1.387
 KLN  C18  N3    single    1.404  0.020  1.404
 KLN  N3   C21   single    1.447  0.020  1.447
 KLN  C21  C22   single    1.521  0.020  1.521
 KLN  C22  N4    single    1.448  0.020  1.448
 KLN  N4   C23   single    1.449  0.020  1.449
 KLN  N3   C24   single    1.457  0.020  1.457
 KLN  C23  C24   single    1.518  0.020  1.518
 KLN  N4   C25   single    1.352  0.020  1.352
 KLN  C25  O4    double    1.225  0.020  1.225
 KLN  C25  C26   single    1.512  0.020  1.512
 KLN  C9   CL2   single    1.731  0.020  1.731
 KLN  C1   H1    single    0.930  0.020  1.080
 KLN  C3   H3    single    0.930  0.020  1.080
 KLN  C4   H4C1  single    0.970  0.020  1.090
 KLN  C4   H4C2  single    0.970  0.020  1.090
 KLN  C2   H2    single    0.930  0.020  1.080
 KLN  C6   H6    single    0.970  0.020  1.090
 KLN  C7   H7C1  single    0.970  0.020  1.090
 KLN  C7   H7C2  single    0.970  0.020  1.090
 KLN  C14  H141  single    0.970  0.020  1.090
 KLN  C14  H142  single    0.970  0.020  1.090
 KLN  C13  H13   single    0.930  0.020  1.080
 KLN  C10  H10   single    0.930  0.020  1.080
 KLN  C12  H12   single    0.930  0.020  1.080
 KLN  C20  H20   single    0.930  0.020  1.080
 KLN  C16  H16   single    0.930  0.020  1.080
 KLN  C19  H19   single    0.930  0.020  1.080
 KLN  C17  H17   single    0.930  0.020  1.080
 KLN  C21  H211  single    0.970  0.020  1.090
 KLN  C21  H212  single    0.970  0.020  1.090
 KLN  C24  H241  single    0.970  0.020  1.090
 KLN  C24  H242  single    0.970  0.020  1.090
 KLN  C22  H221  single    0.970  0.020  1.090
 KLN  C22  H222  single    0.970  0.020  1.090
 KLN  C23  H231  single    0.970  0.020  1.090
 KLN  C23  H232  single    0.970  0.020  1.090
 KLN  C26  H261  single    0.970  0.020  1.090
 KLN  C26  H262  single    0.970  0.020  1.090
 KLN  C26  H263  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
 KLN  C4    N1   C3    126.75  3.000
 KLN  C4    N1   C1    126.32  3.000
 KLN  C3    N1   C1    106.92  3.000
 KLN  H1    C1   N2    126.06  3.000
 KLN  H1    C1   N1    122.03  3.000
 KLN  N2    C1   N1    111.91  3.000
 KLN  C2    N2   C1    105.41  3.000
 KLN  H2    C2   C3    127.70  3.000
 KLN  H2    C2   N2    122.09  3.000
 KLN  C3    C2   N2    110.21  3.000
 KLN  H3    C3   C2    132.07  3.000
 KLN  H3    C3   N1    122.37  3.000
 KLN  C2    C3   N1    105.56  3.000
 KLN  H4C2  C4   H4C1  107.79  3.000
 KLN  H4C2  C4   C5    109.64  3.000
 KLN  H4C1  C4   C5    111.01  3.000
 KLN  H4C2  C4   N1    108.59  3.000
 KLN  H4C1  C4   N1    107.88  3.000
 KLN  C5    C4   N1    111.81  3.000
 KLN  C8    C5   O2    110.13  3.000
 KLN  C8    C5   O1    110.37  3.000
 KLN  O2    C5   O1    107.41  3.000
 KLN  C8    C5   C4    111.15  3.000
 KLN  O2    C5   C4    108.98  3.000
 KLN  O1    C5   C4    108.71  3.000
 KLN  C6    O1   C5    110.50  3.000
 KLN  H6    C6   C14   109.07  3.000
 KLN  H6    C6   C7    111.16  3.000
 KLN  C14   C6   C7    112.45  3.000
 KLN  H6    C6   O1    109.69  3.000
 KLN  C14   C6   O1    111.00  3.000
 KLN  C7    C6   O1    103.38  3.000
 KLN  H7C2  C7   H7C1  108.32  3.000
 KLN  H7C2  C7   O2    109.20  3.000
 KLN  H7C1  C7   O2    110.79  3.000
 KLN  H7C2  C7   C6    112.40  3.000
 KLN  H7C1  C7   C6    111.94  3.000
 KLN  O2    C7   C6    104.15  3.000
 KLN  C7    O2   C5    110.11  3.000
 KLN  C13   C8   C9    116.12  3.000
 KLN  C13   C8   C5    120.06  3.000
 KLN  C9    C8   C5    123.78  3.000
 KLN  CL2   C9   C10   114.84  3.000
 KLN  CL2   C9   C8    123.13  3.000
 KLN  C10   C9   C8    122.02  3.000
 KLN  H10   C10  C11   120.48  3.000
 KLN  H10   C10  C9    120.02  3.000
 KLN  C11   C10  C9    119.50  3.000
 KLN  CL1   C11  C12   120.12  3.000
 KLN  CL1   C11  C10   119.35  3.000
 KLN  C12   C11  C10   120.53  3.000
 KLN  H12   C12  C13   120.04  3.000
 KLN  H12   C12  C11   121.29  3.000
 KLN  C13   C12  C11   118.67  3.000
 KLN  H13   C13  C12   116.45  3.000
 KLN  H13   C13  C8    120.41  3.000
 KLN  C12   C13  C8    123.14  3.000
 KLN  H142  C14  H141  107.76  3.000
 KLN  H142  C14  O3    111.18  3.000
 KLN  H141  C14  O3    111.20  3.000
 KLN  H142  C14  C6    110.41  3.000
 KLN  H141  C14  C6    108.29  3.000
 KLN  O3    C14  C6    107.97  3.000
 KLN  C15   O3   C14   118.33  3.000
 KLN  C20   C15  C16   118.67  3.000
 KLN  C20   C15  O3    124.89  3.000
 KLN  C16   C15  O3    116.43  3.000
 KLN  H16   C16  C17   119.77  3.000
 KLN  H16   C16  C15   119.59  3.000
 KLN  C17   C16  C15   120.63  3.000
 KLN  H17   C17  C18   119.94  3.000
 KLN  H17   C17  C16   118.52  3.000
 KLN  C18   C17  C16   121.53  3.000
 KLN  N3    C18  C19   123.26  3.000
 KLN  N3    C18  C17   119.51  3.000
 KLN  C19   C18  C17   117.21  3.000
 KLN  H19   C19  C20   117.39  3.000
 KLN  H19   C19  C18   121.00  3.000
 KLN  C20   C19  C18   121.61  3.000
 KLN  H20   C20  C19   117.95  3.000
 KLN  H20   C20  C15   121.71  3.000
 KLN  C19   C20  C15   120.33  3.000
 KLN  C24   N3   C21   111.82  3.000
 KLN  C24   N3   C18   115.93  3.000
 KLN  C21   N3   C18   117.10  3.000
 KLN  H212  C21  H211  107.47  3.000
 KLN  H212  C21  C22   109.14  3.000
 KLN  H211  C21  C22   108.08  3.000
 KLN  H212  C21  N3    112.41  3.000
 KLN  H211  C21  N3    109.41  3.000
 KLN  C22   C21  N3    110.21  3.000
 KLN  H222  C22  H221  107.34  3.000
 KLN  H222  C22  N4    111.18  3.000
 KLN  H221  C22  N4    109.17  3.000
 KLN  H222  C22  C21   109.15  3.000
 KLN  H221  C22  C21   109.18  3.000
 KLN  N4    C22  C21   110.74  3.000
 KLN  C25   N4   C23   121.76  3.000
 KLN  C25   N4   C22   125.60  3.000
 KLN  C23   N4   C22   112.53  3.000
 KLN  H232  C23  H231  108.04  3.000
 KLN  H232  C23  C24   109.98  3.000
 KLN  H231  C23  C24   109.42  3.000
 KLN  H232  C23  N4    109.93  3.000
 KLN  H231  C23  N4    109.14  3.000
 KLN  C24   C23  N4    110.30  3.000
 KLN  H242  C24  H241  107.34  3.000
 KLN  H242  C24  C23   108.48  3.000
 KLN  H241  C24  C23   109.35  3.000
 KLN  H242  C24  N3    109.92  3.000
 KLN  H241  C24  N3    111.09  3.000
 KLN  C23   C24  N3    110.58  3.000
 KLN  C26   C25  O4    120.75  3.000
 KLN  C26   C25  N4    117.25  3.000
 KLN  O4    C25  N4    122.00  3.000
 KLN  H263  C26  H262  108.34  3.000
 KLN  H263  C26  H261  107.44  3.000
 KLN  H262  C26  H261  108.28  3.000
 KLN  H263  C26  C25   111.93  3.000
 KLN  H262  C26  C25   108.93  3.000
 KLN  H261  C26  C25   111.79  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
 KLN  CONST_01  C2    N2   C1   N1      0.00   0.0  0
 KLN  CONST_02  N2    C2   C3   N1      0.00   0.0  0
 KLN  CONST_03  C2    C3   N1   C1      0.00   0.0  0
 KLN  CONST_04  C3    C2   N2   C1      0.00   0.0  0
 KLN  CONST_05  C3    N1   C1   N2      0.00   0.0  0
 KLN  CONST_06  C11   C10  C9   C8      0.00   0.0  0
 KLN  CONST_07  C11   C12  C13  C8      0.00   0.0  0
 KLN  CONST_08  C12   C13  C8   C9      0.00   0.0  0
 KLN  CONST_09  C12   C11  C10  C9      0.00   0.0  0
 KLN  CONST_10  C13   C8   C9   C10     0.00   0.0  0
 KLN  CONST_11  C13   C12  C11  C10     0.00   0.0  0
 KLN  CONST_12  C18   C17  C16  C15     0.00   0.0  0
 KLN  CONST_13  C18   C19  C20  C15     0.00   0.0  0
 KLN  CONST_14  C19   C20  C15  C16     0.00   0.0  0
 KLN  CONST_15  C19   C18  C17  C16     0.00   0.0  0
 KLN  CONST_16  C20   C15  C16  C17     0.00   0.0  0
 KLN  CONST_17  C20   C19  C18  C17     0.00   0.0  0
 KLN  CONST_18  C10   C9   C8   C5    180.00   0.0  0
 KLN  CONST_19  C12   C13  C8   C5    180.00   0.0  0
 KLN  CONST_20  N3    C18  C17  C16   180.00   0.0  0
 KLN  CONST_21  N3    C18  C19  C20   180.00   0.0  0
 KLN  CONST_22  C4    N1   C1   N2    180.00   0.0  0
 KLN  CONST_23  C4    N1   C3   C2    180.00   0.0  0
 KLN  CONST_24  CL2   C9   C8   C5      0.00   0.0  0
 KLN  CONST_25  CL1   C11  C10  C9    180.00   0.0  0
 KLN  CONST_26  CL2   C9   C10  C11   180.00   0.0  0
 KLN  CONST_27  CL2   C9   C8   C13   180.00   0.0  0
 KLN  CONST_28  CL1   C11  C12  C13   180.00   0.0  0
 KLN  CONST_29  C17   C16  C15  O3    180.00   0.0  0
 KLN  CONST_30  C19   C20  C15  O3    180.00   0.0  0
 KLN  CONST_31  H2    C2   C3   N1    180.00   0.0  0
 KLN  CONST_32  H3    C3   N1   C1    180.00   0.0  0
 KLN  CONST_33  H1    C1   N2   C2    180.00   0.0  0
 KLN  CONST_34  H13   C13  C8   C5      0.00   0.0  0
 KLN  CONST_35  H10   C10  C9   C8    180.00   0.0  0
 KLN  CONST_36  H12   C12  C13  C8    180.00   0.0  0
 KLN  CONST_37  H17   C17  C16  C15   180.00   0.0  0
 KLN  CONST_38  H19   C19  C20  C15   180.00   0.0  0
 KLN  CONST_39  H20   C20  C15  C16   180.00   0.0  0
 KLN  CONST_40  H16   C16  C17  C18   180.00   0.0  0
 KLN  CONST_41  O4    C25  N4   C22   180.00   0.0  0
 KLN  CONST_42  C26   C25  N4   C22     0.00   0.0  0
 KLN  CONST_43  O4    C25  N4   C23     0.00   0.0  0
 KLN  CONST_44  C26   C25  N4   C23   180.00   0.0  0
 KLN  Var_01    C6    C7   O2   C5     18.83  30.0  1
 KLN  Var_02    C21   N3   C18  C17   167.92  30.0  2
 KLN  Var_03    C22   C21  N3   C18  -166.05  30.0  1
 KLN  Var_04    C23   C24  N3   C18   165.30  30.0  1
 KLN  Var_05    N4    C22  C21  N3    -55.43  30.0  1
 KLN  Var_06    N4    C23  C24  N3     55.19  30.0  1
 KLN  Var_07    C23   N4   C22  C21    55.86  30.0  1
 KLN  Var_08    C24   C23  N4   C22   -55.62  30.0  1
 KLN  Var_09    C5    C4   N1   C1     87.88  30.0  2
 KLN  Var_10    C16   C15  O3   C14   177.74  30.0  2
 KLN  Var_11    H141  C14  O3   C15    62.18  30.0  3
 KLN  Var_12    H261  C26  C25  N4     62.31  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
 KLN  chir_01  C5  O1  O2   C8  negativ
 KLN  chir_02  C6  O1  C14  C7  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
 KLN  plan-1  N1   0.020
 KLN  plan-1  C1   0.020
 KLN  plan-1  N2   0.020
 KLN  plan-1  C2   0.020
 KLN  plan-1  C3   0.020
 KLN  plan-1  C4   0.020
 KLN  plan-1  H1   0.020
 KLN  plan-1  H3   0.020
 KLN  plan-1  H2   0.020
 KLN  plan-2  C5   0.020
 KLN  plan-2  C8   0.020
 KLN  plan-2  C9   0.020
 KLN  plan-2  C10  0.020
 KLN  plan-2  C11  0.020
 KLN  plan-2  C12  0.020
 KLN  plan-2  C13  0.020
 KLN  plan-2  CL1  0.020
 KLN  plan-2  CL2  0.020
 KLN  plan-2  H13  0.020
 KLN  plan-2  H10  0.020
 KLN  plan-2  H12  0.020
 KLN  plan-3  O3   0.020
 KLN  plan-3  C15  0.020
 KLN  plan-3  C16  0.020
 KLN  plan-3  C17  0.020
 KLN  plan-3  C18  0.020
 KLN  plan-3  C19  0.020
 KLN  plan-3  C20  0.020
 KLN  plan-3  N3   0.020
 KLN  plan-3  H20  0.020
 KLN  plan-3  H16  0.020
 KLN  plan-3  H19  0.020
 KLN  plan-3  H17  0.020
 KLN  plan-4  C22  0.020
 KLN  plan-4  N4   0.020
 KLN  plan-4  C23  0.020
 KLN  plan-4  C25  0.020
 KLN  plan-4  O4   0.020
 KLN  plan-4  C26  0.020

