# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 10:25:33 2022
#   Inital geometry file: a 154 line input string
#   Ligand name: 1-acetyl-4-(4-{[(2S,4S)-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
 KTN  KTN  1-acetyl-4-(4-{[(2S,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine  ligand  64  36  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KTN
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
 KTN  N1    N   NR5   0  -0.393  -2.6235   0.8275   5.0899
 KTN  C1    C   CR15  0   0.107  -3.6640   1.5721   4.6551
 KTN  N2    N   N     0  -0.459  -4.7500   1.3446   5.3440
 KTN  C2    C   CR15  0  -0.222  -4.4004   0.3958   6.2665
 KTN  C3    C   CR15  0  -0.096  -3.0872   0.0572   6.1207
 KTN  C4    C   CH2   0  -0.350  -1.3133   0.7879   4.4998
 KTN  C5    C   CT    0   0.480  -1.2046  -0.2903   3.4191
 KTN  O1    O   O2    0  -0.470  -2.2292  -0.1332   2.4904
 KTN  C6    C   CH1   0  -0.072  -2.5535  -1.4092   1.9742
 KTN  C7    C   CH2   0  -0.216  -2.0494  -2.3768   3.0590
 KTN  O2    O   O2    0  -0.486  -1.4234  -1.5344   4.0113
 KTN  C8    C   CR6   0   0.107   0.1732  -0.2316   2.7576
 KTN  C9    C   CR6   0  -0.089   0.5248   0.7262   1.8065
 KTN  C10   C   CR16  0  -0.146   1.7719   0.7271   1.1992
 KTN  C11   C   CR6   0  -0.058   2.6966  -0.2366   1.5613
 KTN  C12   C   CR16  0  -0.184   2.3974  -1.1844   2.5235
 KTN  C13   C   CR16  0  -0.306   1.1422  -1.1669   3.1084
 KTN  CL1   CL  CL    0  -0.111   4.2489  -0.2420   0.8020
 KTN  C14   C   CH2   0  -0.189  -1.8910  -1.6780   0.6372
 KTN  O3    O   O2    0  -0.474  -2.2795  -0.6592  -0.2513
 KTN  C15   C   CR6   0   0.371  -1.6640  -0.5860  -1.4527
 KTN  C16   C   CR16  0  -0.331  -1.9099   0.5603  -2.2107
 KTN  C17   C   CR16  0  -0.299  -1.3524   0.7053  -3.4636
 KTN  C18   C   CR6   0   0.325  -0.5069  -0.2727  -4.0061
 KTN  C19   C   CR16  0  -0.336  -0.2560  -1.4015  -3.2324
 KTN  C20   C   CR16  0  -0.365  -0.8342  -1.5666  -1.9751
 KTN  N3    N   NT    0  -0.518   0.0158  -0.0929  -5.2984
 KTN  C21   C   CH2   0  -0.306   0.6228  -1.2452  -5.9329
 KTN  C22   C   CH2   0  -0.307   0.8166  -0.9809  -7.4172
 KTN  N4    N   NT    0  -0.445   1.5965   0.2232  -7.6235
 KTN  C23   C   CH2   0  -0.316   1.0112   1.3800  -6.9768
 KTN  C24   C   CH2   0  -0.294   0.8122   1.1096  -5.4955
 KTN  C25   C   C     0   0.515   2.7736   0.1994  -8.2875
 KTN  O4    O   O     0  -0.508   3.2223  -0.8303  -8.7766
 KTN  C26   C   CH3   0  -0.806   3.5259   1.5045  -8.4132
 KTN  CL2   CL  CL    0  -0.098  -0.5598   1.9878   1.3286
 KTN  HC1   H   HCR5  0   0.275  -3.5635   2.2707   3.8382
 KTN  HC2   H   HCR5  0   0.249  -5.1066   0.0115   6.9865
 KTN  HC3   H   HCR5  0   0.285  -2.4556  -0.6351   6.6504
 KTN  HC41  H   HCH2  0   0.298  -0.5698   0.5916   5.2724
 KTN  HC42  H   HCH2  0   0.290  -1.0872   1.7668   4.0789
 KTN  HC6   H   HCH1  0   0.274  -3.6389  -1.4517   1.8603
 KTN  HC71  H   HCH2  0   0.262  -2.8588  -2.9174   3.5479
 KTN  HC72  H   HCH2  0   0.241  -1.3403  -3.1076   2.6556
 KTN  H10   H   HCR6  0   0.302   2.0148   1.4740   0.4563
 KTN  H12   H   HCR6  0   0.287   3.1247  -1.9286   2.8160
 KTN  H13   H   HCR6  0   0.279   0.9160  -1.9140   3.8564
 KTN  H141  H   HCH2  0   0.242  -2.2120  -2.6666   0.2834
 KTN  H142  H   HCH2  0   0.226  -0.8002  -1.7106   0.7432
 KTN  H16   H   HCR6  0   0.257  -2.5575   1.3325  -1.8143
 KTN  H17   H   HCR6  0   0.260  -1.5906   1.5919  -4.0387
 KTN  H19   H   HCR6  0   0.267   0.3999  -2.1837  -3.5903
 KTN  H20   H   HCR6  0   0.274  -0.6114  -2.4715  -1.4252
 KTN  H211  H   HCH2  0   0.256  -0.0367  -2.1076  -5.8218
 KTN  H212  H   HCH2  0   0.215   1.5929  -1.5077  -5.4822
 KTN  H221  H   HCH2  0   0.243  -0.1618  -0.8568  -7.8925
 KTN  H222  H   HCH2  0   0.268   1.3130  -1.8266  -7.8838
 KTN  H231  H   HCH2  0   0.277   1.6373   2.2589  -7.0990
 KTN  H232  H   HCH2  0   0.247   0.0432   1.5973  -7.4396
 KTN  H241  H   HCH2  0   0.260   0.3095   1.9677  -5.0519
 KTN  H242  H   HCH2  0   0.218   1.7960   1.0168  -5.0097
 KTN  H261  H   HCH3  0   0.269   4.4267   1.3363  -8.9974
 KTN  H262  H   HCH3  0   0.266   2.9324   2.2726  -8.9099
 KTN  H263  H   HCH3  0   0.265   3.8178   1.8971  -7.4385

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
 KTN  N1   C1    aromatic  1.351  0.020  1.351
 KTN  N1   C3    aromatic  1.368  0.020  1.368
 KTN  N1   C4    single    1.438  0.020  1.438
 KTN  C1   N2    aromatic  1.306  0.020  1.306
 KTN  C1   HC1   single    0.930  0.020  1.080
 KTN  N2   C2    aromatic  1.369  0.020  1.369
 KTN  C2   C3    aromatic  1.364  0.020  1.364
 KTN  C2   HC2   single    0.930  0.020  1.080
 KTN  C3   HC3   single    0.930  0.020  1.080
 KTN  C4   C5    single    1.530  0.020  1.530
 KTN  C4   HC41  single    0.970  0.020  1.090
 KTN  C4   HC42  single    0.970  0.020  1.090
 KTN  C5   O1    single    1.392  0.020  1.392
 KTN  C5   O2    single    1.395  0.020  1.395
 KTN  C5   C8    single    1.530  0.020  1.530
 KTN  O1   C6    single    1.414  0.020  1.414
 KTN  C6   C7    single    1.538  0.020  1.538
 KTN  C6   C14   single    1.516  0.020  1.516
 KTN  C6   HC6   single    0.970  0.020  1.090
 KTN  C7   O2    single    1.417  0.020  1.417
 KTN  C7   HC71  single    0.970  0.020  1.090
 KTN  C7   HC72  single    0.970  0.020  1.090
 KTN  C8   C9    aromatic  1.395  0.020  1.395
 KTN  C8   C13   aromatic  1.392  0.020  1.392
 KTN  C9   C10   aromatic  1.387  0.020  1.387
 KTN  C9   CL2   single    1.731  0.020  1.731
 KTN  C10  C11   aromatic  1.384  0.020  1.384
 KTN  C10  H10   single    0.930  0.020  1.080
 KTN  C11  C12   aromatic  1.383  0.020  1.383
 KTN  C11  CL1   single    1.728  0.020  1.728
 KTN  C12  C13   aromatic  1.385  0.020  1.385
 KTN  C12  H12   single    0.930  0.020  1.080
 KTN  C13  H13   single    0.930  0.020  1.080
 KTN  C14  O3    single    1.406  0.020  1.406
 KTN  C14  H141  single    0.970  0.020  1.090
 KTN  C14  H142  single    0.970  0.020  1.090
 KTN  O3   C15   single    1.352  0.020  1.352
 KTN  C15  C16   aromatic  1.396  0.020  1.396
 KTN  C15  C20   aromatic  1.387  0.020  1.387
 KTN  C16  C17   aromatic  1.379  0.020  1.379
 KTN  C16  H16   single    0.930  0.020  1.080
 KTN  C17  C18   aromatic  1.402  0.020  1.402
 KTN  C17  H17   single    0.930  0.020  1.080
 KTN  C18  C19   aromatic  1.391  0.020  1.391
 KTN  C18  N3    single    1.406  0.020  1.406
 KTN  C19  C20   aromatic  1.394  0.020  1.394
 KTN  C19  H19   single    0.930  0.020  1.080
 KTN  C20  H20   single    0.930  0.020  1.080
 KTN  N3   C21   single    1.449  0.020  1.449
 KTN  N3   C24   single    1.456  0.020  1.456
 KTN  C21  C22   single    1.520  0.020  1.520
 KTN  C21  H211  single    0.970  0.020  1.090
 KTN  C21  H212  single    0.970  0.020  1.090
 KTN  C22  N4    single    1.449  0.020  1.449
 KTN  C22  H221  single    0.970  0.020  1.090
 KTN  C22  H222  single    0.970  0.020  1.090
 KTN  N4   C23   single    1.449  0.020  1.449
 KTN  N4   C25   single    1.352  0.020  1.352
 KTN  C23  C24   single    1.519  0.020  1.519
 KTN  C23  H231  single    0.970  0.020  1.090
 KTN  C23  H232  single    0.970  0.020  1.090
 KTN  C24  H241  single    0.970  0.020  1.090
 KTN  C24  H242  single    0.970  0.020  1.090
 KTN  C25  O4    double    1.225  0.020  1.225
 KTN  C25  C26   single    1.512  0.020  1.512
 KTN  C26  H261  single    0.970  0.020  1.090
 KTN  C26  H262  single    0.970  0.020  1.090
 KTN  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
 KTN  C4    N1   C3    127.07  3.000
 KTN  C4    N1   C1    125.79  3.000
 KTN  C3    N1   C1    106.97  3.000
 KTN  HC1   C1   N2    126.11  3.000
 KTN  HC1   C1   N1    121.90  3.000
 KTN  N2    C1   N1    111.99  3.000
 KTN  C2    N2   C1    105.30  3.000
 KTN  HC2   C2   C3    127.80  3.000
 KTN  HC2   C2   N2    121.96  3.000
 KTN  C3    C2   N2    110.24  3.000
 KTN  HC3   C3   C2    132.22  3.000
 KTN  HC3   C3   N1    122.28  3.000
 KTN  C2    C3   N1    105.49  3.000
 KTN  HC42  C4   HC41  107.11  3.000
 KTN  HC42  C4   C5    110.21  3.000
 KTN  HC41  C4   C5    108.98  3.000
 KTN  HC42  C4   N1    108.85  3.000
 KTN  HC41  C4   N1    109.61  3.000
 KTN  C5    C4   N1    111.96  3.000
 KTN  C8    C5   O2    111.04  3.000
 KTN  C8    C5   O1    111.73  3.000
 KTN  O2    C5   O1    105.57  3.000
 KTN  C8    C5   C4    110.02  3.000
 KTN  O2    C5   C4    108.51  3.000
 KTN  O1    C5   C4    109.84  3.000
 KTN  C6    O1   C5    108.09  3.000
 KTN  HC6   C6   C14   109.59  3.000
 KTN  HC6   C6   C7    112.00  3.000
 KTN  C14   C6   C7    111.54  3.000
 KTN  HC6   C6   O1    107.52  3.000
 KTN  C14   C6   O1    112.44  3.000
 KTN  C7    C6   O1    103.59  3.000
 KTN  HC72  C7   HC71  108.38  3.000
 KTN  HC72  C7   O2    110.98  3.000
 KTN  HC71  C7   O2    108.76  3.000
 KTN  HC72  C7   C6    111.84  3.000
 KTN  HC71  C7   C6    112.66  3.000
 KTN  O2    C7   C6    104.16  3.000
 KTN  C7    O2   C5    108.31  3.000
 KTN  C13   C8   C9    117.25  3.000
 KTN  C13   C8   C5    119.50  3.000
 KTN  C9    C8   C5    123.25  3.000
 KTN  CL2   C9   C10   116.23  3.000
 KTN  CL2   C9   C8    122.06  3.000
 KTN  C10   C9   C8    121.71  3.000
 KTN  H10   C10  C11   120.71  3.000
 KTN  H10   C10  C9    120.22  3.000
 KTN  C11   C10  C9    119.07  3.000
 KTN  CL1   C11  C12   119.85  3.000
 KTN  CL1   C11  C10   119.18  3.000
 KTN  C12   C11  C10   120.97  3.000
 KTN  H12   C12  C13   120.28  3.000
 KTN  H12   C12  C11   120.96  3.000
 KTN  C13   C12  C11   118.76  3.000
 KTN  H13   C13  C12   118.24  3.000
 KTN  H13   C13  C8    119.54  3.000
 KTN  C12   C13  C8    122.21  3.000
 KTN  H142  C14  H141  107.17  3.000
 KTN  H142  C14  O3    110.94  3.000
 KTN  H141  C14  O3    111.59  3.000
 KTN  H142  C14  C6    110.77  3.000
 KTN  H141  C14  C6    108.42  3.000
 KTN  O3    C14  C6    107.94  3.000
 KTN  C15   O3   C14   118.35  3.000
 KTN  C20   C15  C16   118.78  3.000
 KTN  C20   C15  O3    124.68  3.000
 KTN  C16   C15  O3    116.54  3.000
 KTN  H16   C16  C17   119.96  3.000
 KTN  H16   C16  C15   119.48  3.000
 KTN  C17   C16  C15   120.56  3.000
 KTN  H17   C17  C18   119.88  3.000
 KTN  H17   C17  C16   118.65  3.000
 KTN  C18   C17  C16   121.46  3.000
 KTN  N3    C18  C19   123.23  3.000
 KTN  N3    C18  C17   119.39  3.000
 KTN  C19   C18  C17   117.36  3.000
 KTN  H19   C19  C20   117.67  3.000
 KTN  H19   C19  C18   120.80  3.000
 KTN  C20   C19  C18   121.53  3.000
 KTN  H20   C20  C19   118.17  3.000
 KTN  H20   C20  C15   121.54  3.000
 KTN  C19   C20  C15   120.29  3.000
 KTN  C24   N3   C21   111.62  3.000
 KTN  C24   N3   C18   115.69  3.000
 KTN  C21   N3   C18   117.18  3.000
 KTN  H212  C21  H211  107.60  3.000
 KTN  H212  C21  C22   109.19  3.000
 KTN  H211  C21  C22   108.29  3.000
 KTN  H212  C21  N3    112.30  3.000
 KTN  H211  C21  N3    109.31  3.000
 KTN  C22   C21  N3    110.05  3.000
 KTN  H222  C22  H221  108.07  3.000
 KTN  H222  C22  N4    109.87  3.000
 KTN  H221  C22  N4    108.96  3.000
 KTN  H222  C22  C21   110.02  3.000
 KTN  H221  C22  C21   109.26  3.000
 KTN  N4    C22  C21   110.61  3.000
 KTN  C25   N4   C23   125.81  3.000
 KTN  C25   N4   C22   121.60  3.000
 KTN  C23   N4   C22   112.48  3.000
 KTN  H232  C23  H231  107.55  3.000
 KTN  H232  C23  C24   109.37  3.000
 KTN  H231  C23  C24   109.23  3.000
 KTN  H232  C23  N4    109.09  3.000
 KTN  H231  C23  N4    111.29  3.000
 KTN  C24   C23  N4    110.25  3.000
 KTN  H242  C24  H241  107.41  3.000
 KTN  H242  C24  C23   109.16  3.000
 KTN  H241  C24  C23   108.51  3.000
 KTN  H242  C24  N3    111.07  3.000
 KTN  H241  C24  N3    110.07  3.000
 KTN  C23   C24  N3    110.53  3.000
 KTN  C26   C25  O4    120.68  3.000
 KTN  C26   C25  N4    117.32  3.000
 KTN  O4    C25  N4    122.00  3.000
 KTN  H263  C26  H262  107.41  3.000
 KTN  H263  C26  H261  108.32  3.000
 KTN  H262  C26  H261  108.38  3.000
 KTN  H263  C26  C25   111.70  3.000
 KTN  H262  C26  C25   112.04  3.000
 KTN  H261  C26  C25   108.88  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
 KTN  CONST_01  C2    N2   C1   N1      0.00   0.0  0
 KTN  CONST_02  N2    C2   C3   N1      0.00   0.0  0
 KTN  CONST_03  C2    C3   N1   C1      0.00   0.0  0
 KTN  CONST_04  C3    C2   N2   C1      0.00   0.0  0
 KTN  CONST_05  C3    N1   C1   N2      0.00   0.0  0
 KTN  CONST_06  C11   C10  C9   C8      0.00   0.0  0
 KTN  CONST_07  C11   C12  C13  C8      0.00   0.0  0
 KTN  CONST_08  C12   C13  C8   C9      0.00   0.0  0
 KTN  CONST_09  C12   C11  C10  C9      0.00   0.0  0
 KTN  CONST_10  C13   C8   C9   C10     0.00   0.0  0
 KTN  CONST_11  C13   C12  C11  C10     0.00   0.0  0
 KTN  CONST_12  C18   C17  C16  C15     0.00   0.0  0
 KTN  CONST_13  C18   C19  C20  C15     0.00   0.0  0
 KTN  CONST_14  C19   C20  C15  C16     0.00   0.0  0
 KTN  CONST_15  C19   C18  C17  C16     0.00   0.0  0
 KTN  CONST_16  C20   C15  C16  C17     0.00   0.0  0
 KTN  CONST_17  C20   C19  C18  C17     0.00   0.0  0
 KTN  CONST_18  C10   C9   C8   C5    180.00   0.0  0
 KTN  CONST_19  C12   C13  C8   C5    180.00   0.0  0
 KTN  CONST_20  N3    C18  C17  C16   180.00   0.0  0
 KTN  CONST_21  N3    C18  C19  C20   180.00   0.0  0
 KTN  CONST_22  C4    N1   C1   N2    180.00   0.0  0
 KTN  CONST_23  C4    N1   C3   C2    180.00   0.0  0
 KTN  CONST_24  CL2   C9   C8   C5      0.00   0.0  0
 KTN  CONST_25  CL1   C11  C10  C9    180.00   0.0  0
 KTN  CONST_26  CL2   C9   C10  C11   180.00   0.0  0
 KTN  CONST_27  CL2   C9   C8   C13   180.00   0.0  0
 KTN  CONST_28  CL1   C11  C12  C13   180.00   0.0  0
 KTN  CONST_29  C17   C16  C15  O3    180.00   0.0  0
 KTN  CONST_30  C19   C20  C15  O3    180.00   0.0  0
 KTN  CONST_31  HC2   C2   C3   N1    180.00   0.0  0
 KTN  CONST_32  HC3   C3   N1   C1    180.00   0.0  0
 KTN  CONST_33  HC1   C1   N2   C2    180.00   0.0  0
 KTN  CONST_34  H13   C13  C8   C5      0.00   0.0  0
 KTN  CONST_35  H10   C10  C9   C8    180.00   0.0  0
 KTN  CONST_36  H12   C12  C13  C8    180.00   0.0  0
 KTN  CONST_37  H17   C17  C16  C15   180.00   0.0  0
 KTN  CONST_38  H19   C19  C20  C15   180.00   0.0  0
 KTN  CONST_39  H20   C20  C15  C16   180.00   0.0  0
 KTN  CONST_40  H16   C16  C17  C18   180.00   0.0  0
 KTN  CONST_41  O4    C25  N4   C22     0.00   0.0  0
 KTN  CONST_42  C26   C25  N4   C22   180.00   0.0  0
 KTN  CONST_43  O4    C25  N4   C23   180.00   0.0  0
 KTN  CONST_44  C26   C25  N4   C23     0.00   0.0  0
 KTN  Var_01    C6    C7   O2   C5    -15.83  30.0  1
 KTN  Var_02    C21   N3   C18  C17  -166.24  30.0  2
 KTN  Var_03    C22   C21  N3   C18   166.00  30.0  1
 KTN  Var_04    C23   C24  N3   C18  -165.26  30.0  1
 KTN  Var_05    N4    C22  C21  N3     55.85  30.0  1
 KTN  Var_06    N4    C23  C24  N3    -55.35  30.0  1
 KTN  Var_07    C23   N4   C22  C21   -56.04  30.0  1
 KTN  Var_08    C24   C23  N4   C22    55.62  30.0  1
 KTN  Var_09    C5    C4   N1   C1    -89.77  30.0  2
 KTN  Var_10    C16   C15  O3   C14  -169.52  30.0  2
 KTN  Var_11    H141  C14  O3   C15   -70.06  30.0  1
 KTN  Var_12    H261  C26  C25  N4   -177.99  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
 KTN  chir_01  C5  O1  O2   C8  negativ
 KTN  chir_02  C6  O1  C14  C7  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
 KTN  plan-1  N1   0.020
 KTN  plan-1  C1   0.020
 KTN  plan-1  N2   0.020
 KTN  plan-1  C2   0.020
 KTN  plan-1  C3   0.020
 KTN  plan-1  C4   0.020
 KTN  plan-1  HC1  0.020
 KTN  plan-1  HC2  0.020
 KTN  plan-1  HC3  0.020
 KTN  plan-2  C5   0.020
 KTN  plan-2  C8   0.020
 KTN  plan-2  C9   0.020
 KTN  plan-2  C10  0.020
 KTN  plan-2  C11  0.020
 KTN  plan-2  C12  0.020
 KTN  plan-2  C13  0.020
 KTN  plan-2  CL1  0.020
 KTN  plan-2  CL2  0.020
 KTN  plan-2  H10  0.020
 KTN  plan-2  H12  0.020
 KTN  plan-2  H13  0.020
 KTN  plan-3  O3   0.020
 KTN  plan-3  C15  0.020
 KTN  plan-3  C16  0.020
 KTN  plan-3  C17  0.020
 KTN  plan-3  C18  0.020
 KTN  plan-3  C19  0.020
 KTN  plan-3  C20  0.020
 KTN  plan-3  N3   0.020
 KTN  plan-3  H16  0.020
 KTN  plan-3  H17  0.020
 KTN  plan-3  H19  0.020
 KTN  plan-3  H20  0.020
 KTN  plan-4  C22  0.020
 KTN  plan-4  N4   0.020
 KTN  plan-4  C23  0.020
 KTN  plan-4  C25  0.020
 KTN  plan-4  O4   0.020
 KTN  plan-4  C26  0.020

