# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 19:31:04 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: 1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
#   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
 KKK  KKK  1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone  ligand  64  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 OK
;

data_comp_KKK
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
 KKK  C1    C   CR15  0   0.087  -0.9824  -2.6547   1.1632
 KKK  N1    N   NR5   0  -0.402  -2.2514  -2.7981   0.7162
 KKK  O1    O   O2    0  -0.492  -2.4748  -0.0804  -0.1829
 KKK  CL1   CL  CL    0  -0.107  -8.3936   2.5561   1.4300
 KKK  C2    C   CR15  0  -0.213  -0.9910  -4.3874  -0.0700
 KKK  N2    N   N     0  -0.447  -0.1954  -3.5940   0.7097
 KKK  O2    O   O2    0  -0.496  -3.8267  -1.5144  -1.2786
 KKK  CL2   CL  CL    0  -0.099  -4.8389   1.0863  -2.2243
 KKK  C3    C   CR15  0  -0.112  -2.2707  -3.9140  -0.0762
 KKK  N3    N   NT    0  -0.519   5.5862   0.5650   0.5420
 KKK  O3    O   O2    0  -0.480   0.1724   0.6362  -0.7963
 KKK  C4    C   CH2   0  -0.332  -3.3611  -1.9411   1.0384
 KKK  N4    N   NT    0  -0.444   8.4100   0.5814   0.7331
 KKK  O4    O   O     0  -0.508  10.1868   1.5898  -0.2197
 KKK  C5    C   CT    0   0.417  -3.6181  -0.8805  -0.0518
 KKK  C6    C   CH1   0  -0.037  -1.9346  -0.1750  -1.4918
 KKK  C7    C   CH2   0  -0.217  -2.7090  -1.3299  -2.1256
 KKK  C8    C   CR6   0   0.238  -4.8343  -0.0160   0.2958
 KKK  C9    C   CR6   0  -0.101  -5.4206   0.8739  -0.6087
 KKK  C10   C   CR16  0  -0.147  -6.5100   1.6613  -0.2681
 KKK  C11   C   CR6   0  -0.062  -7.0376   1.5746   1.0078
 KKK  C12   C   CR16  0  -0.176  -6.4872   0.7154   1.9385
 KKK  C13   C   CR16  0  -0.345  -5.4009  -0.0605   1.5679
 KKK  C14   C   CH2   0  -0.206  -0.4506  -0.4447  -1.4517
 KKK  C15   C   CR6   0   0.363   1.4960   0.5484  -0.5269
 KKK  C16   C   CR16  0  -0.334   2.0541   1.6042   0.1967
 KKK  C17   C   CR16  0  -0.299   3.3916   1.5969   0.5326
 KKK  C18   C   CR6   0   0.330   4.2374   0.5460   0.1500
 KKK  C19   C   CR16  0  -0.337   3.6702  -0.4941  -0.5807
 KKK  C20   C   CR16  0  -0.366   2.3155  -0.5032  -0.9089
 KKK  C21   C   CH2   0  -0.298   6.3394  -0.6590   0.3687
 KKK  C22   C   CH2   0  -0.316   7.6484  -0.5813   1.1391
 KKK  C23   C   CH2   0  -0.312   7.6619   1.8123   0.8945
 KKK  C24   C   CH2   0  -0.300   6.3508   1.7363   0.1321
 KKK  C25   C   C     0   0.515   9.6322   0.5639   0.1564
 KKK  C26   C   CH3   0  -0.805  10.3076  -0.7794   0.0040
 KKK  H1    H   HCR5  0   0.282  -0.6971  -1.8500   1.8248
 KKK  H2    H   HCR5  0   0.253  -0.6067  -5.2583  -0.5779
 KKK  H3    H   HCR5  0   0.292  -3.1688  -4.2674  -0.5536
 KKK  H4    H   HCH2  0   0.292  -4.2508  -2.5560   1.1733
 KKK  H4A   H   HCH2  0   0.287  -3.1363  -1.4631   1.9905
 KKK  H6    H   HCH1  0   0.254  -2.1118   0.7640  -2.0238
 KKK  H7    H   HCH2  0   0.238  -2.1085  -2.2447  -2.1736
 KKK  H7A   H   HCH2  0   0.259  -3.0561  -1.0927  -3.1310
 KKK  H10   H   HCR6  0   0.304  -6.9388   2.3372  -0.9947
 KKK  H12   H   HCR6  0   0.291  -6.8883   0.6430   2.9394
 KKK  H13   H   HCR6  0   0.284  -5.0014  -0.7193   2.3233
 KKK  H14   H   HCH2  0   0.241  -0.0891  -0.5453  -2.4835
 KKK  H14A  H   HCH2  0   0.235  -0.2455  -1.3888  -0.9373
 KKK  H16   H   HCR6  0   0.260   1.4245   2.4262   0.5144
 KKK  H17   H   HCR6  0   0.262   3.7807   2.4178   1.1219
 KKK  H19   H   HCR6  0   0.269   4.2716  -1.3275  -0.9183
 KKK  H20   H   HCR6  0   0.273   1.9373  -1.3442  -1.4744
 KKK  H21   H   HCH2  0   0.258   5.7631  -1.4982   0.7613
 KKK  H21A  H   HCH2  0   0.214   6.5564  -0.8725  -0.6900
 KKK  H22   H   HCH2  0   0.278   8.2115  -1.4966   0.9840
 KKK  H22A  H   HCH2  0   0.247   7.4327  -0.5091   2.2099
 KKK  H23   H   HCH2  0   0.244   7.4588   1.9687   1.9586
 KKK  H23A  H   HCH2  0   0.267   8.2498   2.6525   0.5367
 KKK  H24   H   HCH2  0   0.219   6.5584   1.7143  -0.9486
 KKK  H24A  H   HCH2  0   0.259   5.7807   2.6417   0.3345
 KKK  H26   H   HCH3  0   0.264   9.7386  -1.4548  -0.6359
 KKK  H26A  H   HCH3  0   0.269  11.2870  -0.6322  -0.4436
 KKK  H26B  H   HCH3  0   0.266  10.4415  -1.2744   0.9664

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
 KKK  N2   C1    aromatic  1.307  0.020  1.307
 KKK  C1   N1    aromatic  1.353  0.020  1.353
 KKK  C1   H1    single    0.930  0.020  1.080
 KKK  C3   N1    aromatic  1.369  0.020  1.369
 KKK  N1   C4    single    1.439  0.020  1.439
 KKK  C5   O1    single    1.402  0.020  1.402
 KKK  O1   C6    single    1.419  0.020  1.419
 KKK  CL1  C11   single    1.726  0.020  1.726
 KKK  C2   N2    aromatic  1.368  0.020  1.368
 KKK  C2   C3    aromatic  1.364  0.020  1.364
 KKK  C2   H2    single    0.930  0.020  1.080
 KKK  C5   O2    single    1.397  0.020  1.397
 KKK  O2   C7    single    1.414  0.020  1.414
 KKK  C9   CL2   single    1.730  0.020  1.730
 KKK  C3   H3    single    0.930  0.020  1.080
 KKK  C18  N3    single    1.405  0.020  1.405
 KKK  N3   C21   single    1.448  0.020  1.448
 KKK  N3   C24   single    1.458  0.020  1.458
 KKK  C14  O3    single    1.409  0.020  1.409
 KKK  O3   C15   single    1.354  0.020  1.354
 KKK  C5   C4    single    1.543  0.020  1.543
 KKK  C4   H4    single    0.970  0.020  1.090
 KKK  C4   H4A   single    0.970  0.020  1.090
 KKK  C22  N4    single    1.448  0.020  1.448
 KKK  C23  N4    single    1.449  0.020  1.449
 KKK  N4   C25   single    1.352  0.020  1.352
 KKK  C25  O4    double    1.225  0.020  1.225
 KKK  C8   C5    single    1.532  0.020  1.532
 KKK  C7   C6    single    1.528  0.020  1.528
 KKK  C6   C14   single    1.509  0.020  1.509
 KKK  C6   H6    single    0.970  0.020  1.090
 KKK  C7   H7    single    0.970  0.020  1.090
 KKK  C7   H7A   single    0.970  0.020  1.090
 KKK  C9   C8    aromatic  1.398  0.020  1.398
 KKK  C13  C8    aromatic  1.393  0.020  1.393
 KKK  C10  C9    aromatic  1.387  0.020  1.387
 KKK  C11  C10   aromatic  1.383  0.020  1.383
 KKK  C10  H10   single    0.930  0.020  1.080
 KKK  C11  C12   aromatic  1.381  0.020  1.381
 KKK  C12  C13   aromatic  1.385  0.020  1.385
 KKK  C12  H12   single    0.930  0.020  1.080
 KKK  C13  H13   single    0.930  0.020  1.080
 KKK  C14  H14   single    0.970  0.020  1.090
 KKK  C14  H14A  single    0.970  0.020  1.090
 KKK  C15  C16   aromatic  1.396  0.020  1.396
 KKK  C15  C20   aromatic  1.387  0.020  1.387
 KKK  C16  C17   aromatic  1.379  0.020  1.379
 KKK  C16  H16   single    0.930  0.020  1.080
 KKK  C17  C18   aromatic  1.402  0.020  1.402
 KKK  C17  H17   single    0.930  0.020  1.080
 KKK  C19  C18   aromatic  1.392  0.020  1.392
 KKK  C20  C19   aromatic  1.394  0.020  1.394
 KKK  C19  H19   single    0.930  0.020  1.080
 KKK  C20  H20   single    0.930  0.020  1.080
 KKK  C21  C22   single    1.521  0.020  1.521
 KKK  C21  H21   single    0.970  0.020  1.090
 KKK  C21  H21A  single    0.970  0.020  1.090
 KKK  C22  H22   single    0.970  0.020  1.090
 KKK  C22  H22A  single    0.970  0.020  1.090
 KKK  C24  C23   single    1.519  0.020  1.519
 KKK  C23  H23   single    0.970  0.020  1.090
 KKK  C23  H23A  single    0.970  0.020  1.090
 KKK  C24  H24   single    0.970  0.020  1.090
 KKK  C24  H24A  single    0.970  0.020  1.090
 KKK  C25  C26   single    1.511  0.020  1.511
 KKK  C26  H26   single    0.970  0.020  1.090
 KKK  C26  H26A  single    0.970  0.020  1.090
 KKK  C26  H26B  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
 KKK  H1    C1   N2    126.10  3.000
 KKK  H1    C1   N1    121.94  3.000
 KKK  N2    C1   N1    111.96  3.000
 KKK  C4    N1   C3    127.20  3.000
 KKK  C4    N1   C1    125.89  3.000
 KKK  C3    N1   C1    106.91  3.000
 KKK  C6    O1   C5    111.02  3.000
 KKK  H2    C2   C3    127.73  3.000
 KKK  H2    C2   N2    121.97  3.000
 KKK  C3    C2   N2    110.30  3.000
 KKK  C2    N2   C1    105.34  3.000
 KKK  C7    O2   C5    110.42  3.000
 KKK  H3    C3   C2    132.10  3.000
 KKK  H3    C3   N1    122.41  3.000
 KKK  C2    C3   N1    105.49  3.000
 KKK  C24   N3   C21   111.89  3.000
 KKK  C24   N3   C18   115.85  3.000
 KKK  C21   N3   C18   117.05  3.000
 KKK  C15   O3   C14   118.37  3.000
 KKK  H4A   C4   H4    107.94  3.000
 KKK  H4A   C4   C5    110.52  3.000
 KKK  H4    C4   C5    109.84  3.000
 KKK  H4A   C4   N1    107.35  3.000
 KKK  H4    C4   N1    108.74  3.000
 KKK  C5    C4   N1    112.32  3.000
 KKK  C25   N4   C23   121.69  3.000
 KKK  C25   N4   C22   125.79  3.000
 KKK  C23   N4   C22   112.28  3.000
 KKK  C8    C5   C4    111.09  3.000
 KKK  C8    C5   O2    109.69  3.000
 KKK  C4    C5   O2    109.49  3.000
 KKK  C8    C5   O1    110.29  3.000
 KKK  C4    C5   O1    108.82  3.000
 KKK  O2    C5   O1    107.38  3.000
 KKK  H6    C6   C14   109.01  3.000
 KKK  H6    C6   C7    111.41  3.000
 KKK  C14   C6   C7    111.98  3.000
 KKK  H6    C6   O1    109.25  3.000
 KKK  C14   C6   O1    111.21  3.000
 KKK  C7    C6   O1    103.88  3.000
 KKK  H7A   C7   H7    108.42  3.000
 KKK  H7A   C7   C6    112.30  3.000
 KKK  H7    C7   C6    111.81  3.000
 KKK  H7A   C7   O2    109.22  3.000
 KKK  H7    C7   O2    110.52  3.000
 KKK  C6    C7   O2    104.52  3.000
 KKK  C13   C8   C9    116.14  3.000
 KKK  C13   C8   C5    120.80  3.000
 KKK  C9    C8   C5    123.05  3.000
 KKK  C10   C9   C8    122.15  3.000
 KKK  C10   C9   CL2   115.07  3.000
 KKK  C8    C9   CL2   122.78  3.000
 KKK  H10   C10  C11   120.52  3.000
 KKK  H10   C10  C9    120.10  3.000
 KKK  C11   C10  C9    119.38  3.000
 KKK  C12   C11  C10   120.57  3.000
 KKK  C12   C11  CL1   120.12  3.000
 KKK  C10   C11  CL1   119.31  3.000
 KKK  H12   C12  C13   120.08  3.000
 KKK  H12   C12  C11   121.19  3.000
 KKK  C13   C12  C11   118.73  3.000
 KKK  H13   C13  C12   116.42  3.000
 KKK  H13   C13  C8    120.54  3.000
 KKK  C12   C13  C8    123.04  3.000
 KKK  H14A  C14  H14   107.52  3.000
 KKK  H14A  C14  C6    110.55  3.000
 KKK  H14   C14  C6    108.38  3.000
 KKK  H14A  C14  O3    111.11  3.000
 KKK  H14   C14  O3    111.20  3.000
 KKK  C6    C14  O3    108.06  3.000
 KKK  C20   C15  C16   118.68  3.000
 KKK  C20   C15  O3    124.90  3.000
 KKK  C16   C15  O3    116.41  3.000
 KKK  H16   C16  C17   119.75  3.000
 KKK  H16   C16  C15   119.58  3.000
 KKK  C17   C16  C15   120.65  3.000
 KKK  H17   C17  C18   120.00  3.000
 KKK  H17   C17  C16   118.49  3.000
 KKK  C18   C17  C16   121.50  3.000
 KKK  C19   C18  C17   117.22  3.000
 KKK  C19   C18  N3    123.22  3.000
 KKK  C17   C18  N3    119.53  3.000
 KKK  H19   C19  C20   117.49  3.000
 KKK  H19   C19  C18   120.87  3.000
 KKK  C20   C19  C18   121.64  3.000
 KKK  H20   C20  C19   117.91  3.000
 KKK  H20   C20  C15   121.80  3.000
 KKK  C19   C20  C15   120.29  3.000
 KKK  H21A  C21  H21   107.51  3.000
 KKK  H21A  C21  C22   109.10  3.000
 KKK  H21   C21  C22   108.16  3.000
 KKK  H21A  C21  N3    112.42  3.000
 KKK  H21   C21  N3    109.42  3.000
 KKK  C22   C21  N3    110.12  3.000
 KKK  H22A  C22  H22   107.31  3.000
 KKK  H22A  C22  C21   109.23  3.000
 KKK  H22   C22  C21   109.32  3.000
 KKK  H22A  C22  N4    108.96  3.000
 KKK  H22   C22  N4    111.35  3.000
 KKK  C21   C22  N4    110.59  3.000
 KKK  H23A  C23  H23   108.07  3.000
 KKK  H23A  C23  C24   109.92  3.000
 KKK  H23   C23  C24   109.57  3.000
 KKK  H23A  C23  N4    109.93  3.000
 KKK  H23   C23  N4    108.99  3.000
 KKK  C24   C23  N4    110.32  3.000
 KKK  H24A  C24  H24   107.33  3.000
 KKK  H24A  C24  C23   108.49  3.000
 KKK  H24   C24  C23   109.33  3.000
 KKK  H24A  C24  N3    109.96  3.000
 KKK  H24   C24  N3    111.04  3.000
 KKK  C23   C24  N3    110.61  3.000
 KKK  C26   C25  O4    120.73  3.000
 KKK  C26   C25  N4    117.30  3.000
 KKK  O4    C25  N4    121.96  3.000
 KKK  H26B  C26  H26A  108.32  3.000
 KKK  H26B  C26  H26   107.51  3.000
 KKK  H26A  C26  H26   108.20  3.000
 KKK  H26B  C26  C25   111.67  3.000
 KKK  H26A  C26  C25   108.89  3.000
 KKK  H26   C26  C25   112.11  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
 KKK  CONST_01  C3   C2   N2   C1      0.00   0.0  0
 KKK  CONST_02  C2   C3   N1   C1      0.00   0.0  0
 KKK  CONST_03  C2   N2   C1   N1      0.00   0.0  0
 KKK  CONST_04  N2   C2   C3   N1      0.00   0.0  0
 KKK  CONST_05  C3   N1   C1   N2      0.00   0.0  0
 KKK  CONST_06  C11  C10  C9   C8      0.00   0.0  0
 KKK  CONST_07  C11  C12  C13  C8      0.00   0.0  0
 KKK  CONST_08  C12  C13  C8   C9      0.00   0.0  0
 KKK  CONST_09  C12  C11  C10  C9      0.00   0.0  0
 KKK  CONST_10  C13  C8   C9   C10     0.00   0.0  0
 KKK  CONST_11  C13  C12  C11  C10     0.00   0.0  0
 KKK  CONST_12  C18  C17  C16  C15     0.00   0.0  0
 KKK  CONST_13  C18  C19  C20  C15     0.00   0.0  0
 KKK  CONST_14  C19  C20  C15  C16     0.00   0.0  0
 KKK  CONST_15  C19  C18  C17  C16     0.00   0.0  0
 KKK  CONST_16  C20  C15  C16  C17     0.00   0.0  0
 KKK  CONST_17  C20  C19  C18  C17     0.00   0.0  0
 KKK  CONST_18  C16  C17  C18  N3    180.00   0.0  0
 KKK  CONST_19  C20  C19  C18  N3    180.00   0.0  0
 KKK  CONST_20  C10  C9   C8   C5    180.00   0.0  0
 KKK  CONST_21  C12  C13  C8   C5    180.00   0.0  0
 KKK  CONST_22  C9   C10  C11  CL1   180.00   0.0  0
 KKK  CONST_23  C13  C12  C11  CL1   180.00   0.0  0
 KKK  CONST_24  C4   N1   C3   C2    180.00   0.0  0
 KKK  CONST_25  C4   N1   C1   N2    180.00   0.0  0
 KKK  CONST_26  C5   C8   C9   CL2     0.00   0.0  0
 KKK  CONST_27  C13  C8   C9   CL2   180.00   0.0  0
 KKK  CONST_28  C11  C10  C9   CL2   180.00   0.0  0
 KKK  CONST_29  C17  C16  C15  O3    180.00   0.0  0
 KKK  CONST_30  C19  C20  C15  O3    180.00   0.0  0
 KKK  CONST_31  H2   C2   N2   C1    180.00   0.0  0
 KKK  CONST_32  H3   C3   N1   C1    180.00   0.0  0
 KKK  CONST_33  H1   C1   N2   C2    180.00   0.0  0
 KKK  CONST_34  H17  C17  C18  N3      0.00   0.0  0
 KKK  CONST_35  H19  C19  C18  N3      0.00   0.0  0
 KKK  CONST_36  H13  C13  C8   C5      0.00   0.0  0
 KKK  CONST_37  H10  C10  C9   C8    180.00   0.0  0
 KKK  CONST_38  H12  C12  C13  C8    180.00   0.0  0
 KKK  CONST_39  H20  C20  C15  C16   180.00   0.0  0
 KKK  CONST_40  H16  C16  C17  C18   180.00   0.0  0
 KKK  CONST_41  C22  N4   C25  O4    180.00   0.0  0
 KKK  CONST_42  C23  N4   C25  O4      0.00   0.0  0
 KKK  CONST_43  C26  C25  N4   C22     0.00   0.0  0
 KKK  CONST_44  C26  C25  N4   C23   180.00   0.0  0
 KKK  Var_01    N4   C22  C21  N3    -55.91  30.0  1
 KKK  Var_02    N4   C23  C24  N3     55.07  30.0  1
 KKK  Var_03    C6   C7   O2   C5    -16.37  30.0  1
 KKK  Var_04    C21  N3   C18  C17   167.34  30.0  2
 KKK  Var_05    C22  C21  N3   C18  -166.18  30.0  1
 KKK  Var_06    C23  C24  N3   C18   165.72  30.0  1
 KKK  Var_07    C23  N4   C22  C21    56.52  30.0  1
 KKK  Var_08    C24  C23  N4   C22   -56.00  30.0  1
 KKK  Var_09    C5   C4   N1   C1     97.22  30.0  2
 KKK  Var_10    C16  C15  O3   C14  -176.13  30.0  2
 KKK  Var_11    H26  C26  C25  N4     62.03  30.0  3
 KKK  Var_12    H14  C14  O3   C15   -67.59  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
 KKK  chir_01  C5  O2  O1  C8   negativ
 KKK  chir_02  C6  O1  C7  C14  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
 KKK  plan-1  C1   0.020
 KKK  plan-1  N1   0.020
 KKK  plan-1  C2   0.020
 KKK  plan-1  N2   0.020
 KKK  plan-1  C3   0.020
 KKK  plan-1  C4   0.020
 KKK  plan-1  H1   0.020
 KKK  plan-1  H2   0.020
 KKK  plan-1  H3   0.020
 KKK  plan-2  CL1  0.020
 KKK  plan-2  CL2  0.020
 KKK  plan-2  C5   0.020
 KKK  plan-2  C8   0.020
 KKK  plan-2  C9   0.020
 KKK  plan-2  C10  0.020
 KKK  plan-2  C11  0.020
 KKK  plan-2  C12  0.020
 KKK  plan-2  C13  0.020
 KKK  plan-2  H10  0.020
 KKK  plan-2  H12  0.020
 KKK  plan-2  H13  0.020
 KKK  plan-3  N3   0.020
 KKK  plan-3  O3   0.020
 KKK  plan-3  C15  0.020
 KKK  plan-3  C16  0.020
 KKK  plan-3  C17  0.020
 KKK  plan-3  C18  0.020
 KKK  plan-3  C19  0.020
 KKK  plan-3  C20  0.020
 KKK  plan-3  H16  0.020
 KKK  plan-3  H17  0.020
 KKK  plan-3  H19  0.020
 KKK  plan-3  H20  0.020
 KKK  plan-4  N4   0.020
 KKK  plan-4  O4   0.020
 KKK  plan-4  C22  0.020
 KKK  plan-4  C23  0.020
 KKK  plan-4  C25  0.020
 KKK  plan-4  C26  0.020

