# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 20:41:18 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: [4-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-[6-(trifluoromethyloxy)pyridin-2-yl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)Oc1cccc(n1)C(=O)N2CCN(CC2)Cc3n4ccccc4nc3c5ccc(Cl)cc5
#
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
 KKZ  KKZ  '[4-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-[6-(trifluoromethyloxy)pyridin-2-yl]methanone'  ligand  57  36  .  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_KKZ
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
 KKZ  N1   N   NT    0  -0.415  -0.7104   0.6487   1.3120
 KKZ  N3   N   N     0  -0.490  -3.3463  -2.8273   0.1952
 KKZ  C4   C   CH2   0  -0.321   0.5266   2.7305   1.0464
 KKZ  C5   C   CH2   0  -0.399  -1.6789  -0.0955   2.0999
 KKZ  C6   C   CR5   0   0.288  -2.1849  -1.3205   1.4225
 KKZ  C7   C   CR5   0   0.099  -3.1624  -1.5104   0.4634
 KKZ  C8   C   CR56  0   0.536  -2.4939  -3.4743   0.9628
 KKZ  C10  C   CR16  0  -0.153  -1.2991  -5.2868   1.9677
 KKZ  C13  C   CR6   0   0.015  -3.9779  -0.4954  -0.2067
 KKZ  C15  C   CR16  0  -0.196  -4.3123   1.7503  -1.0460
 KKZ  C17  C   CR16  0  -0.198  -6.0555   0.1017  -1.2994
 KKZ  C20  C   CR6   0   0.110   4.1409   1.6569   0.5919
 KKZ  C22  C   CR16  0  -0.143   6.2836   0.6934   0.9566
 KKZ  C24  C   CR6   0   0.515   5.3023   0.8666  -1.1795
 KKZ  C1   C   CH2   0  -0.308   1.4224   0.6822   0.1175
 KKZ  O1   O   O     0  -0.484   3.1232   3.3886   1.7938
 KKZ  C2   C   CH2   0  -0.284   0.4915  -0.1059   1.0237
 KKZ  C3   C   CH2   0  -0.287  -0.3891   1.9159   1.9403
 KKZ  C9   C   CR16  0  -0.409  -2.2488  -4.8572   1.0895
 KKZ  N2   N   NT    0  -0.452   1.7212   1.9742   0.7111
 KKZ  C11  C   CR16  0  -0.391  -0.5689  -4.3500   2.7427
 KKZ  C12  C   CR16  0   0.028  -0.8060  -3.0208   2.6150
 KKZ  O2   O   O2    0  -0.513   5.4160   0.6444  -2.5269
 KKZ  C14  C   CR16  0  -0.351  -3.5163   0.8053  -0.4165
 KKZ  C16  C   CR6   0  -0.054  -5.5781   1.3915  -1.4798
 KKZ  C18  C   CR16  0  -0.307  -5.2528  -0.8323  -0.6669
 KKZ  C19  C   C     0   0.535   2.9351   2.4042   1.0912
 KKZ  C23  C   CR16  0  -0.371   6.3779   0.4583  -0.4012
 KKZ  C25  C   CT    0   1.083   4.3728   0.8194  -3.3609
 KKZ  F1   F   F     0  -0.293   3.9835   2.0864  -3.4516
 KKZ  C21  C   CR16  0  -0.311   5.1522   1.3168   1.4718
 KKZ  F2   F   F     0  -0.277   4.7808   0.4321  -4.5611
 KKZ  F3   F   F     0  -0.293   3.3152   0.0859  -3.0283
 KKZ  N4   N   N     0  -0.554  -1.7577  -2.5911   1.7347
 KKZ  N5   N   N     0  -0.447   4.2232   1.4367  -0.7188
 KKZ  H2   H   HCH2  0   0.253   0.0064   2.9812   0.1169
 KKZ  H3   H   HCH2  0   0.271   0.8040   3.6582   1.5387
 KKZ  H4   H   HCH2  0   0.251  -1.2789  -0.3589   3.0923
 KKZ  H5   H   HCH2  0   0.276  -2.5279   0.5672   2.2911
 KKZ  H6   H   HCR6  0   0.275  -1.0963  -6.3430   2.0780
 KKZ  H7   H   HCR6  0   0.278  -3.9411   2.7538  -1.2053
 KKZ  H8   H   HCR6  0   0.279  -7.0428  -0.1728  -1.6453
 KKZ  H9   H   HCR6  0   0.291   7.0884   0.3931   1.6133
 KKZ  H10  H   HCH2  0   0.277   2.3271   0.1057  -0.0417
 KKZ  H11  H   HCH2  0   0.248   0.9489   0.8354  -0.8559
 KKZ  H12  H   HCH2  0   0.205   1.0336  -0.3829   1.9448
 KKZ  H13  H   HCH2  0   0.259   0.2266  -1.0309   0.5071
 KKZ  H14  H   HCH2  0   0.252  -1.3135   2.4752   2.1013
 KKZ  H15  H   HCH2  0   0.214   0.0861   1.7787   2.9263
 KKZ  H16  H   HCR6  0   0.279  -2.8230  -5.5424   0.4819
 KKZ  H17  H   HCR6  0   0.281   0.1862  -4.6811   3.4404
 KKZ  H18  H   HCR6  0   0.305  -0.2758  -2.2696   3.1805
 KKZ  H19  H   HCR6  0   0.287  -2.5115   1.0754  -0.1132
 KKZ  H20  H   HCR6  0   0.260  -5.6260  -1.8374  -0.5225
 KKZ  H21  H   HCR6  0   0.297   7.2413  -0.0207  -0.8409
 KKZ  H22  H   HCR6  0   0.284   5.0603   1.5198   2.5291
 KKZ  CL1  CL  CL    0  -0.130  -6.5758   2.5687  -2.2691

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
 KKZ  C10  C9   aromatic  1.363  0.020  1.363
 KKZ  C10  C11  aromatic  1.418  0.020  1.418
 KKZ  C9   C8   aromatic  1.410  0.020  1.410
 KKZ  C11  C12  aromatic  1.356  0.020  1.356
 KKZ  C8   N3   aromatic  1.317  0.020  1.317
 KKZ  C8   N4   aromatic  1.385  0.020  1.385
 KKZ  C12  N4   aromatic  1.366  0.020  1.366
 KKZ  N3   C7   aromatic  1.356  0.020  1.356
 KKZ  N4   C6   aromatic  1.376  0.020  1.376
 KKZ  C7   C6   aromatic  1.383  0.020  1.383
 KKZ  C7   C13  single    1.464  0.020  1.464
 KKZ  C14  C15  aromatic  1.387  0.020  1.387
 KKZ  C14  C13  aromatic  1.396  0.020  1.396
 KKZ  C6   C5   single    1.488  0.020  1.488
 KKZ  F3   C25  single    1.329  0.020  1.329
 KKZ  C15  C16  aromatic  1.385  0.020  1.385
 KKZ  C13  C18  aromatic  1.397  0.020  1.397
 KKZ  N1   C5   single    1.453  0.020  1.453
 KKZ  N1   C3   single    1.450  0.020  1.450
 KKZ  N1   C2   single    1.448  0.020  1.448
 KKZ  C3   C4   single    1.517  0.020  1.517
 KKZ  F2   C25  single    1.325  0.020  1.325
 KKZ  C2   C1   single    1.519  0.020  1.519
 KKZ  C25  F1   single    1.329  0.020  1.329
 KKZ  C25  O2   single    1.347  0.020  1.347
 KKZ  C18  C17  aromatic  1.384  0.020  1.384
 KKZ  C16  C17  aromatic  1.387  0.020  1.387
 KKZ  C16  CL1  single    1.733  0.020  1.733
 KKZ  O2   C24  single    1.370  0.020  1.370
 KKZ  C4   N2   single    1.453  0.020  1.453
 KKZ  C1   N2   single    1.453  0.020  1.453
 KKZ  N5   C24  aromatic  1.304  0.020  1.304
 KKZ  N5   C20  aromatic  1.332  0.020  1.332
 KKZ  N2   C19  single    1.343  0.020  1.343
 KKZ  C24  C23  aromatic  1.389  0.020  1.389
 KKZ  C19  O1   double    1.224  0.020  1.224
 KKZ  C19  C20  single    1.504  0.020  1.504
 KKZ  C20  C21  aromatic  1.383  0.020  1.383
 KKZ  C23  C22  aromatic  1.381  0.020  1.381
 KKZ  C21  C22  aromatic  1.391  0.020  1.391
 KKZ  C4   H2   single    0.970  0.020  1.090
 KKZ  C4   H3   single    0.970  0.020  1.090
 KKZ  C5   H4   single    0.970  0.020  1.090
 KKZ  C5   H5   single    0.970  0.020  1.090
 KKZ  C10  H6   single    0.930  0.020  1.080
 KKZ  C15  H7   single    0.930  0.020  1.080
 KKZ  C17  H8   single    0.930  0.020  1.080
 KKZ  C22  H9   single    0.930  0.020  1.080
 KKZ  C1   H10  single    0.970  0.020  1.090
 KKZ  C1   H11  single    0.970  0.020  1.090
 KKZ  C2   H12  single    0.970  0.020  1.090
 KKZ  C2   H13  single    0.970  0.020  1.090
 KKZ  C3   H14  single    0.970  0.020  1.090
 KKZ  C3   H15  single    0.970  0.020  1.090
 KKZ  C9   H16  single    0.930  0.020  1.080
 KKZ  C11  H17  single    0.930  0.020  1.080
 KKZ  C12  H18  single    0.930  0.020  1.080
 KKZ  C14  H19  single    0.930  0.020  1.080
 KKZ  C18  H20  single    0.930  0.020  1.080
 KKZ  C23  H21  single    0.930  0.020  1.080
 KKZ  C21  H22  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
 KKZ  C3   N1   C2   110.95  3.000
 KKZ  C2   N1   C5   113.22  3.000
 KKZ  C3   N1   C5   111.11  3.000
 KKZ  C8   N3   C7   105.90  3.000
 KKZ  H3   C4   H2   108.10  3.000
 KKZ  H3   C4   N2   109.83  3.000
 KKZ  H2   C4   N2   108.31  3.000
 KKZ  H3   C4   C3   110.23  3.000
 KKZ  H2   C4   C3   109.66  3.000
 KKZ  N2   C4   C3   110.65  3.000
 KKZ  H5   C5   H4   105.62  3.000
 KKZ  H5   C5   C6   108.32  3.000
 KKZ  H4   C5   C6   109.66  3.000
 KKZ  H5   C5   N1   107.56  3.000
 KKZ  H4   C5   N1   111.64  3.000
 KKZ  C6   C5   N1   113.65  3.000
 KKZ  N4   C6   C7   104.48  3.000
 KKZ  C7   C6   C5   132.00  3.000
 KKZ  N4   C6   C5   123.44  3.000
 KKZ  C13  C7   C6   128.02  3.000
 KKZ  C13  C7   N3   120.46  3.000
 KKZ  C6   C7   N3   111.49  3.000
 KKZ  N4   C8   C9   118.88  3.000
 KKZ  N4   C8   N3   110.83  3.000
 KKZ  C9   C8   N3   130.29  3.000
 KKZ  H6   C10  C11  119.54  3.000
 KKZ  H6   C10  C9   120.29  3.000
 KKZ  C11  C10  C9   120.17  3.000
 KKZ  C18  C13  C14  118.49  3.000
 KKZ  C18  C13  C7   119.47  3.000
 KKZ  C14  C13  C7   122.04  3.000
 KKZ  H7   C15  C16  120.51  3.000
 KKZ  H7   C15  C14  120.14  3.000
 KKZ  C16  C15  C14  119.35  3.000
 KKZ  H8   C17  C18  120.27  3.000
 KKZ  H8   C17  C16  120.57  3.000
 KKZ  C18  C17  C16  119.16  3.000
 KKZ  N5   C20  C21  122.71  3.000
 KKZ  C21  C20  C19  119.82  3.000
 KKZ  N5   C20  C19  117.29  3.000
 KKZ  H9   C22  C21  120.33  3.000
 KKZ  H9   C22  C23  119.93  3.000
 KKZ  C21  C22  C23  119.74  3.000
 KKZ  N5   C24  C23  124.83  3.000
 KKZ  C23  C24  O2   116.04  3.000
 KKZ  N5   C24  O2   119.13  3.000
 KKZ  H11  C1   H10  107.77  3.000
 KKZ  H11  C1   N2   109.16  3.000
 KKZ  H10  C1   N2   111.17  3.000
 KKZ  H11  C1   C2   109.78  3.000
 KKZ  H10  C1   C2   108.84  3.000
 KKZ  N2   C1   C2   110.09  3.000
 KKZ  H13  C2   H12  107.53  3.000
 KKZ  H13  C2   C1   107.80  3.000
 KKZ  H12  C2   C1   109.08  3.000
 KKZ  H13  C2   N1   109.52  3.000
 KKZ  H12  C2   N1   111.84  3.000
 KKZ  C1   C2   N1   110.91  3.000
 KKZ  H15  C3   H14  107.24  3.000
 KKZ  H15  C3   C4   109.48  3.000
 KKZ  H14  C3   C4   108.83  3.000
 KKZ  H15  C3   N1   111.96  3.000
 KKZ  H14  C3   N1   108.89  3.000
 KKZ  C4   C3   N1   110.34  3.000
 KKZ  H16  C9   C10  122.17  3.000
 KKZ  H16  C9   C8   118.61  3.000
 KKZ  C10  C9   C8   119.22  3.000
 KKZ  C19  N2   C1   125.90  3.000
 KKZ  C19  N2   C4   120.75  3.000
 KKZ  C1   N2   C4   112.83  3.000
 KKZ  H17  C11  C12  118.92  3.000
 KKZ  H17  C11  C10  120.69  3.000
 KKZ  C12  C11  C10  120.39  3.000
 KKZ  H18  C12  N4   117.45  3.000
 KKZ  H18  C12  C11  123.15  3.000
 KKZ  N4   C12  C11  119.40  3.000
 KKZ  C25  O2   C24  121.56  3.000
 KKZ  H19  C14  C15  119.30  3.000
 KKZ  H19  C14  C13  119.78  3.000
 KKZ  C15  C14  C13  120.89  3.000
 KKZ  CL1  C16  C17  119.52  3.000
 KKZ  CL1  C16  C15  119.51  3.000
 KKZ  C17  C16  C15  120.97  3.000
 KKZ  H20  C18  C17  119.20  3.000
 KKZ  H20  C18  C13  119.67  3.000
 KKZ  C17  C18  C13  121.13  3.000
 KKZ  N2   C19  O1   123.99  3.000
 KKZ  O1   C19  C20  117.84  3.000
 KKZ  N2   C19  C20  118.15  3.000
 KKZ  H21  C23  C24  121.40  3.000
 KKZ  H21  C23  C22  122.00  3.000
 KKZ  C24  C23  C22  116.61  3.000
 KKZ  F3   C25  F2   108.07  3.000
 KKZ  F2   C25  F1   107.88  3.000
 KKZ  F3   C25  F1   108.07  3.000
 KKZ  F1   C25  O2   113.14  3.000
 KKZ  F2   C25  O2   106.52  3.000
 KKZ  F3   C25  O2   112.93  3.000
 KKZ  H22  C21  C22  121.06  3.000
 KKZ  H22  C21  C20  120.94  3.000
 KKZ  C22  C21  C20  118.00  3.000
 KKZ  C12  N4   C8   121.94  3.000
 KKZ  C12  N4   C6   130.76  3.000
 KKZ  C8   N4   C6   107.30  3.000
 KKZ  C24  N5   C20  118.10  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
 KKZ  CONST_01  C10  C9   C8   N3   180.00   0.0  0
 KKZ  CONST_02  C12  N4   C8   N3   180.00   0.0  0
 KKZ  CONST_03  C6   N4   C8   N3     0.00   0.0  0
 KKZ  CONST_04  N4   C6   C7   N3     0.00   0.0  0
 KKZ  CONST_07  C9   C8   N4   C6   180.00   0.0  0
 KKZ  CONST_08  C11  C12  N4   C6   180.00   0.0  0
 KKZ  CONST_09  C8   N3   C7   C6     0.00   0.0  0
 KKZ  CONST_12  C9   C8   N3   C7   180.00   0.0  0
 KKZ  CONST_13  N4   C8   N3   C7     0.00   0.0  0
 KKZ  CONST_14  C8   N4   C6   C7     0.00   0.0  0
 KKZ  CONST_15  C12  N4   C6   C7   180.00   0.0  0
 KKZ  CONST_16  C15  C14  C13  C7   180.00   0.0  0
 KKZ  CONST_17  C17  C18  C13  C7   180.00   0.0  0
 KKZ  CONST_18  C11  C10  C9   C8     0.00   0.0  0
 KKZ  CONST_19  C13  C7   N3   C8   180.00   0.0  0
 KKZ  CONST_20  C11  C12  N4   C8     0.00   0.0  0
 KKZ  CONST_21  N4   C8   C9   C10    0.00   0.0  0
 KKZ  CONST_22  N4   C12  C11  C10    0.00   0.0  0
 KKZ  CONST_23  N4   C6   C7   C13  180.00   0.0  0
 KKZ  CONST_24  C16  C15  C14  C13    0.00   0.0  0
 KKZ  CONST_25  C16  C17  C18  C13    0.00   0.0  0
 KKZ  CONST_26  C18  C13  C14  C15    0.00   0.0  0
 KKZ  CONST_27  C18  C17  C16  C15    0.00   0.0  0
 KKZ  CONST_28  C14  C13  C18  C17    0.00   0.0  0
 KKZ  CONST_29  C14  C15  C16  C17    0.00   0.0  0
 KKZ  CONST_30  C23  C24  N5   C20    0.00   0.0  0
 KKZ  CONST_31  C23  C22  C21  C20    0.00   0.0  0
 KKZ  CONST_32  N5   C24  C23  C22    0.00   0.0  0
 KKZ  CONST_33  N5   C20  C21  C22    0.00   0.0  0
 KKZ  CONST_34  C21  C20  N5   C24    0.00   0.0  0
 KKZ  CONST_35  C21  C22  C23  C24    0.00   0.0  0
 KKZ  CONST_36  C12  C11  C10  C9     0.00   0.0  0
 KKZ  CONST_37  C12  N4   C8   C9     0.00   0.0  0
 KKZ  CONST_38  C5   C6   C7   N3   180.00   0.0  0
 KKZ  CONST_39  C8   N4   C6   C5   180.00   0.0  0
 KKZ  CONST_40  C12  N4   C6   C5     0.00   0.0  0
 KKZ  CONST_41  C13  C7   C6   C5     0.00   0.0  0
 KKZ  CONST_42  O2   C24  N5   C20  180.00   0.0  0
 KKZ  CONST_43  O2   C24  C23  C22  180.00   0.0  0
 KKZ  CONST_44  C19  C20  C21  C22  180.00   0.0  0
 KKZ  CONST_45  C19  C20  N5   C24  180.00   0.0  0
 KKZ  CONST_46  C14  C15  C16  CL1  180.00   0.0  0
 KKZ  CONST_47  C18  C17  C16  CL1  180.00   0.0  0
 KKZ  CONST_48  C20  C19  N2   C4   180.00   0.0  0
 KKZ  CONST_50  H16  C9   C8   N3     0.00   0.0  0
 KKZ  CONST_51  H18  C12  N4   C6     0.00   0.0  0
 KKZ  CONST_52  H19  C14  C13  C7     0.00   0.0  0
 KKZ  CONST_53  H20  C18  C13  C7     0.00   0.0  0
 KKZ  CONST_54  H6   C10  C9   C8   180.00   0.0  0
 KKZ  CONST_55  H7   C15  C14  C13  180.00   0.0  0
 KKZ  CONST_56  H8   C17  C18  C13  180.00   0.0  0
 KKZ  CONST_57  H9   C22  C21  C20  180.00   0.0  0
 KKZ  CONST_58  H17  C11  C10  C9   180.00   0.0  0
 KKZ  CONST_59  H22  C21  C22  C23  180.00   0.0  0
 KKZ  CONST_60  H21  C23  C22  C21  180.00   0.0  0
 KKZ  CONST_61  O1   C19  N2   C4     0.00   0.0  0
 KKZ  CONST_62  O1   C19  N2   C1   180.00   0.0  0
 KKZ  Var_01    N2   C4   C3   N1   -55.64  30.0  1
 KKZ  Var_02    N2   C1   C2   N1    55.52  30.0  1
 KKZ  Var_03    C2   N1   C3   C4    58.09  30.0  1
 KKZ  Var_04    C2   C1   N2   C4   -54.34  30.0  1
 KKZ  Var_05    C3   N1   C2   C1   -58.32  30.0  1
 KKZ  Var_06    C3   C4   N2   C1    54.75  30.0  1
 KKZ  Var_07    N4   C6   C5   N1   102.68  30.0  2
 KKZ  Var_08    N5   C20  C19  N2    51.11  30.0  2
 KKZ  Var_09    N5   C24  O2   C25   -9.75  30.0  2
 KKZ  Var_10    F3   C25  O2   C24  -57.08  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
 KKZ  plan-1  C7   0.020
 KKZ  plan-1  C13  0.020
 KKZ  plan-1  C15  0.020
 KKZ  plan-1  C17  0.020
 KKZ  plan-1  C14  0.020
 KKZ  plan-1  C16  0.020
 KKZ  plan-1  C18  0.020
 KKZ  plan-1  H7   0.020
 KKZ  plan-1  H8   0.020
 KKZ  plan-1  H19  0.020
 KKZ  plan-1  H20  0.020
 KKZ  plan-1  CL1  0.020
 KKZ  plan-2  C20  0.020
 KKZ  plan-2  C22  0.020
 KKZ  plan-2  C24  0.020
 KKZ  plan-2  O2   0.020
 KKZ  plan-2  C19  0.020
 KKZ  plan-2  C23  0.020
 KKZ  plan-2  C21  0.020
 KKZ  plan-2  N5   0.020
 KKZ  plan-2  H9   0.020
 KKZ  plan-2  H21  0.020
 KKZ  plan-2  H22  0.020
 KKZ  plan-3  N3   0.020
 KKZ  plan-3  C5   0.020
 KKZ  plan-3  C6   0.020
 KKZ  plan-3  C7   0.020
 KKZ  plan-3  C8   0.020
 KKZ  plan-3  C10  0.020
 KKZ  plan-3  C13  0.020
 KKZ  plan-3  C9   0.020
 KKZ  plan-3  C11  0.020
 KKZ  plan-3  C12  0.020
 KKZ  plan-3  N4   0.020
 KKZ  plan-3  H6   0.020
 KKZ  plan-3  H16  0.020
 KKZ  plan-3  H17  0.020
 KKZ  plan-3  H18  0.020
 KKZ  plan-4  C4   0.020
 KKZ  plan-4  C20  0.020
 KKZ  plan-4  C1   0.020
 KKZ  plan-4  O1   0.020
 KKZ  plan-4  N2   0.020
 KKZ  plan-4  C19  0.020

