# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 17:24:09 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: 2-{(2S)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)CCc3ccccc3Cl)C(=O)NCCOc4ccccc4
#
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
 KU4  KU4  2-{(2S)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide  ligand  63  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_KU4
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
 KU4  C1   C   CR6   0   0.482  -0.1553  -3.5472  -1.1910
 KU4  C10  C   CR16  0  -0.282   4.9143   5.0846  -0.2070
 KU4  C11  C   CR16  0  -0.240   4.4231   4.3737   0.8839
 KU4  C12  C   CR16  0  -0.346   4.5275   2.9949   0.9323
 KU4  C13  C   CR6   0   0.509   0.4401  -1.9918   0.5344
 KU4  C14  C   CH1   0  -0.135  -0.0044  -1.2759   1.7771
 KU4  C16  C   CH2   0  -0.590  -3.2236   0.4637   0.7719
 KU4  C17  C   CH2   0  -0.503  -3.7100   1.0384  -0.5565
 KU4  C18  C   CR6   0   0.207  -5.1545   1.4417  -0.4699
 KU4  C19  C   CR16  0  -0.326  -6.1488   0.5747  -0.9211
 KU4  C2   C   CR6   0   0.233   1.2266  -3.4190  -1.6457
 KU4  C20  C   CR16  0  -0.227  -7.4949   0.8945  -0.8323
 KU4  C21  C   CR16  0  -0.282  -7.8793   2.1088  -0.2817
 KU4  C22  C   CR16  0  -0.194  -6.9153   2.9930   0.1779
 KU4  C23  C   CR6   0  -0.122  -5.5746   2.6501   0.0812
 KU4  C24  C   CH2   0  -0.276  -2.1381  -1.1304   2.9279
 KU4  C25  C   CH2   0  -0.481  -1.0527  -1.5567   3.9079
 KU4  C26  C   CH2   0  -0.473   0.0007  -2.1908   3.0095
 KU4  C3   C   CR6   0  -0.003   2.0711  -2.5985  -0.9605
 KU4  C4   C   C     0   0.543   3.5030  -2.4018  -1.3515
 KU4  C5   C   CH2   0  -0.326   5.5738  -1.2734  -0.6597
 KU4  C6   C   CH2   0  -0.186   5.7332   0.1836  -1.0397
 KU4  C7   C   CR6   0   0.390   5.1322   2.3002  -0.1178
 KU4  C8   C   CR16  0  -0.382   5.6277   3.0045  -1.2126
 KU4  C9   C   CR16  0  -0.241   5.5132   4.3908  -1.2460
 KU4  N1   N   NH1   0  -0.642   4.1943  -1.6486  -0.4836
 KU4  N2   N   N     0  -0.477   1.6531  -1.8905   0.1343
 KU4  N3   N   NT    0  -0.516  -1.3844  -0.8199   1.7120
 KU4  N4   N   NR16  0  -0.677  -0.4552  -2.7995  -0.0900
 KU4  O1   O   O     0  -0.471  -0.9632  -4.2665  -1.7590
 KU4  O2   O   OH1   0  -0.589   1.5489  -4.1361  -2.7162
 KU4  O3   O   O2    0  -0.477   5.1946   0.9598   0.0151
 KU4  O4   O   O     0  -0.478   3.9746  -2.8974  -2.3644
 KU4  O5   O   O     0  -0.485  -1.0214   0.3220  -0.1812
 KU4  CL1  CL  CL    0  -0.134  -4.3972   3.7865   0.6710
 KU4  H2   H   HCR6  0   0.257   3.9523   4.8968   1.7063
 KU4  H3   H   HCR6  0   0.261   4.1409   2.4441   1.7809
 KU4  H4   H   HCH1  0   0.293   0.6848  -0.4390   1.9189
 KU4  H5   H   HCH2  0   0.281  -3.8671  -0.3674   1.0721
 KU4  H6   H   HCH2  0   0.281  -3.3147   1.2122   1.5661
 KU4  H7   H   HCH2  0   0.257  -3.0913   1.8857  -0.8533
 KU4  H8   H   HCH2  0   0.263  -3.6042   0.2844  -1.3381
 KU4  H9   H   HCR6  0   0.259  -5.8492  -0.3732  -1.3521
 KU4  H10  H   HCR6  0   0.261  -8.2405   0.1980  -1.1926
 KU4  H11  H   HCR6  0   0.267  -8.9254   2.3740  -0.2074
 KU4  H12  H   HCR6  0   0.278  -7.2040   3.9426   0.6078
 KU4  H13  H   HCH2  0   0.253  -2.8542  -1.9361   2.7466
 KU4  H14  H   HCH2  0   0.266  -2.6920  -0.2616   3.2819
 KU4  H15  H   HCH2  0   0.251  -0.6405  -0.6813   4.4135
 KU4  H16  H   HCH2  0   0.265  -1.4306  -2.2377   4.6686
 KU4  H17  H   HCH2  0   0.254  -0.2980  -3.2055   2.7344
 KU4  H18  H   HCH2  0   0.275   0.9892  -2.2448   3.4615
 KU4  H19  H   HCH2  0   0.264   6.0143  -1.8848  -1.4451
 KU4  H20  H   HCH2  0   0.262   6.1245  -1.4822   0.2600
 KU4  H21  H   HCH2  0   0.236   6.7954   0.4071  -1.1888
 KU4  H22  H   HCH2  0   0.231   5.2080   0.3870  -1.9791
 KU4  H23  H   HCR6  0   0.277   6.1029   2.4997  -2.0425
 KU4  H24  H   HCR6  0   0.259   5.9028   4.9259  -2.1026
 KU4  H25  H   HNH1  0   0.406   3.6831  -1.2692   0.2998
 KU4  H26  H   HNR6  0   0.429  -1.4087  -2.8436   0.2521
 KU4  H27  H   HOH1  0   0.475   0.7654  -4.6410  -2.9862
 KU4  C15  C   C     0   0.584  -1.7866   0.0015   0.7172
 KU4  H1   H   HCR6  0   0.252   4.8301   6.1624  -0.2427

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
 KU4  C10  C9   aromatic  1.385  0.020  1.385
 KU4  C10  C11  aromatic  1.392  0.020  1.392
 KU4  C9   C8   aromatic  1.392  0.020  1.392
 KU4  C11  C12  aromatic  1.384  0.020  1.384
 KU4  C8   C7   aromatic  1.393  0.020  1.393
 KU4  C12  C7   aromatic  1.397  0.020  1.397
 KU4  C7   O3   single    1.348  0.020  1.348
 KU4  O3   C6   single    1.416  0.020  1.416
 KU4  C6   C5   single    1.514  0.020  1.514
 KU4  C17  C16  single    1.527  0.020  1.527
 KU4  C17  C18  single    1.502  0.020  1.502
 KU4  CL1  C23  single    1.739  0.020  1.739
 KU4  O5   C15  double    1.223  0.020  1.223
 KU4  C16  C15  single    1.511  0.020  1.511
 KU4  C5   N1   single    1.440  0.020  1.440
 KU4  C18  C23  aromatic  1.393  0.020  1.393
 KU4  C18  C19  aromatic  1.394  0.020  1.394
 KU4  C15  N3   single    1.351  0.020  1.351
 KU4  C23  C22  aromatic  1.387  0.020  1.387
 KU4  C19  C20  aromatic  1.386  0.020  1.386
 KU4  N1   C4   single    1.341  0.020  1.341
 KU4  C22  C21  aromatic  1.386  0.020  1.386
 KU4  N3   C24  single    1.464  0.020  1.464
 KU4  N3   C14  single    1.455  0.020  1.455
 KU4  C20  C21  aromatic  1.388  0.020  1.388
 KU4  C4   O4   double    1.222  0.020  1.222
 KU4  C4   C3   single    1.497  0.020  1.497
 KU4  C24  C25  single    1.523  0.020  1.523
 KU4  N2   C3   single    1.369  0.020  1.369
 KU4  N2   C13  double    1.281  0.020  1.281
 KU4  C3   C2   double    1.362  0.020  1.362
 KU4  C14  C13  single    1.501  0.020  1.501
 KU4  C14  C26  single    1.535  0.020  1.535
 KU4  C13  N4   single    1.358  0.020  1.358
 KU4  C2   O2   single    1.328  0.020  1.328
 KU4  C2   C1   single    1.460  0.020  1.460
 KU4  N4   C1   single    1.364  0.020  1.364
 KU4  C25  C26  single    1.523  0.020  1.523
 KU4  C1   O1   double    1.222  0.020  1.222
 KU4  C10  H1   single    0.930  0.020  1.080
 KU4  C11  H2   single    0.930  0.020  1.080
 KU4  C12  H3   single    0.930  0.020  1.080
 KU4  C14  H4   single    0.970  0.020  1.090
 KU4  C16  H5   single    0.970  0.020  1.090
 KU4  C16  H6   single    0.970  0.020  1.090
 KU4  C17  H7   single    0.970  0.020  1.090
 KU4  C17  H8   single    0.970  0.020  1.090
 KU4  C19  H9   single    0.930  0.020  1.080
 KU4  C20  H10  single    0.930  0.020  1.080
 KU4  C21  H11  single    0.930  0.020  1.080
 KU4  C22  H12  single    0.930  0.020  1.080
 KU4  C24  H13  single    0.970  0.020  1.090
 KU4  C24  H14  single    0.970  0.020  1.090
 KU4  C25  H15  single    0.970  0.020  1.090
 KU4  C25  H16  single    0.970  0.020  1.090
 KU4  C26  H17  single    0.970  0.020  1.090
 KU4  C26  H18  single    0.970  0.020  1.090
 KU4  C5   H19  single    0.970  0.020  1.090
 KU4  C5   H20  single    0.970  0.020  1.090
 KU4  C6   H21  single    0.970  0.020  1.090
 KU4  C6   H22  single    0.970  0.020  1.090
 KU4  C8   H23  single    0.930  0.020  1.080
 KU4  C9   H24  single    0.930  0.020  1.080
 KU4  N1   H25  single    0.860  0.020  1.020
 KU4  N4   H26  single    0.860  0.020  1.020
 KU4  O2   H27  single    0.850  0.020  0.980

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
 KU4  O1   C1   N4   123.54  3.000
 KU4  O1   C1   C2   122.19  3.000
 KU4  N4   C1   C2   114.28  3.000
 KU4  H1   C10  C9   120.52  3.000
 KU4  H1   C10  C11  120.49  3.000
 KU4  C9   C10  C11  118.99  3.000
 KU4  H2   C11  C12  119.20  3.000
 KU4  H2   C11  C10  120.15  3.000
 KU4  C12  C11  C10  120.65  3.000
 KU4  H3   C12  C7   119.39  3.000
 KU4  H3   C12  C11  120.48  3.000
 KU4  C7   C12  C11  120.13  3.000
 KU4  N4   C13  N2   121.85  3.000
 KU4  N4   C13  C14  117.97  3.000
 KU4  N2   C13  C14  120.07  3.000
 KU4  H4   C14  N3   111.33  3.000
 KU4  H4   C14  C26  110.49  3.000
 KU4  N3   C14  C26  103.06  3.000
 KU4  H4   C14  C13  106.60  3.000
 KU4  C26  C14  C13  112.29  3.000
 KU4  N3   C14  C13  113.16  3.000
 KU4  H6   C16  H5   105.75  3.000
 KU4  H6   C16  C17  110.32  3.000
 KU4  H5   C16  C17  109.73  3.000
 KU4  H6   C16  C15  108.33  3.000
 KU4  H5   C16  C15  109.71  3.000
 KU4  C17  C16  C15  112.75  3.000
 KU4  H8   C17  H7   106.68  3.000
 KU4  H8   C17  C18  108.67  3.000
 KU4  H7   C17  C18  110.66  3.000
 KU4  H8   C17  C16  109.40  3.000
 KU4  H7   C17  C16  110.39  3.000
 KU4  C18  C17  C16  110.93  3.000
 KU4  C23  C18  C19  116.90  3.000
 KU4  C19  C18  C17  120.01  3.000
 KU4  C23  C18  C17  123.07  3.000
 KU4  H9   C19  C20  119.71  3.000
 KU4  H9   C19  C18  118.40  3.000
 KU4  C20  C19  C18  121.89  3.000
 KU4  O2   C2   C3   125.46  3.000
 KU4  O2   C2   C1   115.67  3.000
 KU4  C3   C2   C1   118.87  3.000
 KU4  H10  C20  C21  120.30  3.000
 KU4  H10  C20  C19  119.95  3.000
 KU4  C21  C20  C19  119.75  3.000
 KU4  H11  C21  C22  119.56  3.000
 KU4  H11  C21  C20  120.64  3.000
 KU4  C22  C21  C20  119.80  3.000
 KU4  H12  C22  C23  120.18  3.000
 KU4  H12  C22  C21  120.39  3.000
 KU4  C23  C22  C21  119.42  3.000
 KU4  CL1  C23  C22  117.97  3.000
 KU4  C22  C23  C18  122.24  3.000
 KU4  CL1  C23  C18  119.79  3.000
 KU4  H14  C24  H13  107.97  3.000
 KU4  H14  C24  N3   111.25  3.000
 KU4  H13  C24  N3   110.85  3.000
 KU4  H14  C24  C25  112.12  3.000
 KU4  H13  C24  C25  111.55  3.000
 KU4  N3   C24  C25  103.11  3.000
 KU4  H16  C25  H15  108.00  3.000
 KU4  H16  C25  C26  113.07  3.000
 KU4  H15  C25  C26  110.24  3.000
 KU4  H16  C25  C24  112.16  3.000
 KU4  H15  C25  C24  110.03  3.000
 KU4  C26  C25  C24  103.29  3.000
 KU4  H18  C26  H17  107.86  3.000
 KU4  H18  C26  C25  113.83  3.000
 KU4  H17  C26  C25  110.25  3.000
 KU4  H18  C26  C14  111.47  3.000
 KU4  H17  C26  C14  110.51  3.000
 KU4  C25  C26  C14  102.89  3.000
 KU4  N2   C3   C4   115.65  3.000
 KU4  N2   C3   C2   121.63  3.000
 KU4  C4   C3   C2   122.72  3.000
 KU4  O4   C4   N1   124.41  3.000
 KU4  O4   C4   C3   122.15  3.000
 KU4  N1   C4   C3   113.44  3.000
 KU4  H20  C5   H19  107.23  3.000
 KU4  H20  C5   N1   109.28  3.000
 KU4  H19  C5   N1   109.24  3.000
 KU4  H20  C5   C6   110.02  3.000
 KU4  H19  C5   C6   108.47  3.000
 KU4  N1   C5   C6   112.47  3.000
 KU4  H22  C6   H21  108.07  3.000
 KU4  H22  C6   O3   110.77  3.000
 KU4  H21  C6   O3   111.00  3.000
 KU4  H22  C6   C5   110.09  3.000
 KU4  H21  C6   C5   109.42  3.000
 KU4  O3   C6   C5   107.49  3.000
 KU4  O3   C7   C8   124.30  3.000
 KU4  O3   C7   C12  116.12  3.000
 KU4  C8   C7   C12  119.57  3.000
 KU4  H23  C8   C9   118.87  3.000
 KU4  H23  C8   C7   121.57  3.000
 KU4  C9   C8   C7   119.56  3.000
 KU4  H24  C9   C8   118.81  3.000
 KU4  H24  C9   C10  120.10  3.000
 KU4  C8   C9   C10  121.09  3.000
 KU4  H25  N1   C5   118.81  3.000
 KU4  H25  N1   C4   116.89  3.000
 KU4  C5   N1   C4   124.12  3.000
 KU4  C3   N2   C13  119.86  3.000
 KU4  C24  N3   C15  125.95  3.000
 KU4  C24  N3   C14  112.63  3.000
 KU4  C15  N3   C14  120.39  3.000
 KU4  H26  N4   C13  119.39  3.000
 KU4  H26  N4   C1   117.07  3.000
 KU4  C13  N4   C1   123.52  3.000
 KU4  H27  O2   C2   108.02  3.000
 KU4  C7   O3   C6   119.28  3.000
 KU4  O5   C15  N3   120.93  3.000
 KU4  N3   C15  C16  116.27  3.000
 KU4  O5   C15  C16  122.80  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
 KU4  CONST_01  C7   C8   C9   C10     0.00   0.0  0
 KU4  CONST_02  C7   C12  C11  C10     0.00   0.0  0
 KU4  CONST_03  C8   C9   C10  C11     0.00   0.0  0
 KU4  CONST_04  C8   C7   C12  C11     0.00   0.0  0
 KU4  CONST_05  C9   C10  C11  C12     0.00   0.0  0
 KU4  CONST_06  C9   C8   C7   C12     0.00   0.0  0
 KU4  CONST_07  C21  C22  C23  C18     0.00   0.0  0
 KU4  CONST_08  C21  C20  C19  C18     0.00   0.0  0
 KU4  CONST_09  C22  C23  C18  C19     0.00   0.0  0
 KU4  CONST_10  C22  C21  C20  C19     0.00   0.0  0
 KU4  CONST_11  C23  C18  C19  C20     0.00   0.0  0
 KU4  CONST_12  C23  C22  C21  C20     0.00   0.0  0
 KU4  CONST_13  N2   C13  N4   C1      0.00   0.0  0
 KU4  CONST_14  C14  C13  N4   C1    180.00   0.0  0
 KU4  CONST_15  C2   C1   N4   C13     0.00   0.0  0
 KU4  CONST_16  C3   N2   C13  C14   180.00   0.0  0
 KU4  CONST_17  N4   C13  N2   C3      0.00   0.0  0
 KU4  CONST_18  O3   C7   C12  C11   180.00   0.0  0
 KU4  CONST_19  C22  C23  C18  C17   180.00   0.0  0
 KU4  CONST_20  C20  C19  C18  C17   180.00   0.0  0
 KU4  CONST_21  CL1  C23  C18  C19   180.00   0.0  0
 KU4  CONST_22  CL1  C23  C22  C21   180.00   0.0  0
 KU4  CONST_23  O3   C7   C8   C9    180.00   0.0  0
 KU4  CONST_24  O1   C1   N4   C13   180.00   0.0  0
 KU4  CONST_25  H23  C8   C9   C10   180.00   0.0  0
 KU4  CONST_26  H3   C12  C11  C10   180.00   0.0  0
 KU4  CONST_27  H24  C9   C10  C11   180.00   0.0  0
 KU4  CONST_28  H1   C10  C11  C12   180.00   0.0  0
 KU4  CONST_29  H12  C22  C23  C18   180.00   0.0  0
 KU4  CONST_30  H10  C20  C19  C18   180.00   0.0  0
 KU4  CONST_31  H11  C21  C20  C19   180.00   0.0  0
 KU4  CONST_32  H9   C19  C20  C21   180.00   0.0  0
 KU4  CONST_33  H2   C11  C12  C7    180.00   0.0  0
 KU4  CONST_34  H26  N4   C13  C14     0.00   0.0  0
 KU4  CONST_35  O5   C15  N3   C14     0.00   0.0  0
 KU4  CONST_36  C16  C15  N3   C14   180.00   0.0  0
 KU4  CONST_37  C24  N3   C15  C16     0.00   0.0  0
 KU4  CONST_38  O5   C15  N3   C24   180.00   0.0  0
 KU4  CONST_39  C5   N1   C4   C3    180.00   0.0  0
 KU4  CONST_40  H25  N1   C4   C3      0.00   0.0  0
 KU4  CONST_41  O4   C4   N1   C5      0.00   0.0  0
 KU4  Var_01    C25  C24  N3   C14    11.88  30.0  1
 KU4  Var_02    C24  C25  C26  C14    39.02  30.0  1
 KU4  Var_03    N3   C24  C25  C26   -31.28  30.0  1
 KU4  Var_04    C23  C18  C17  C16    81.43  30.0  2
 KU4  Var_05    N1   C4   C3   C2   -174.49  30.0  2
 KU4  Var_06    C8   C7   O3   C6     -3.32  30.0  2
 KU4  Var_07    C18  C17  C16  C15   178.08  30.0  2
 KU4  Var_08    N3   C15  C16  C17  -163.49  30.0  3
 KU4  Var_09    H21  C6   O3   C7     64.80  30.0  3
 KU4  Var_10    C6   C5   N1   C4    106.55  30.0  2
 KU4  Var_11    O3   C6   C5   N1     60.99  30.0  1

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
 KU4  chir_01  C14  N3  C13  C26  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
 KU4  plan-1  C10  0.020
 KU4  plan-1  C11  0.020
 KU4  plan-1  C12  0.020
 KU4  plan-1  C7   0.020
 KU4  plan-1  C8   0.020
 KU4  plan-1  C9   0.020
 KU4  plan-1  O3   0.020
 KU4  plan-1  H2   0.020
 KU4  plan-1  H3   0.020
 KU4  plan-1  H23  0.020
 KU4  plan-1  H24  0.020
 KU4  plan-1  H1   0.020
 KU4  plan-2  C17  0.020
 KU4  plan-2  C18  0.020
 KU4  plan-2  C19  0.020
 KU4  plan-2  C20  0.020
 KU4  plan-2  C21  0.020
 KU4  plan-2  C22  0.020
 KU4  plan-2  C23  0.020
 KU4  plan-2  CL1  0.020
 KU4  plan-2  H9   0.020
 KU4  plan-2  H10  0.020
 KU4  plan-2  H11  0.020
 KU4  plan-2  H12  0.020
 KU4  plan-3  C1   0.020
 KU4  plan-3  C13  0.020
 KU4  plan-3  C14  0.020
 KU4  plan-3  C2   0.020
 KU4  plan-3  C3   0.020
 KU4  plan-3  C4   0.020
 KU4  plan-3  N2   0.020
 KU4  plan-3  N4   0.020
 KU4  plan-3  O1   0.020
 KU4  plan-3  O2   0.020
 KU4  plan-3  H26  0.020
 KU4  plan-4  C14  0.020
 KU4  plan-4  C16  0.020
 KU4  plan-4  C24  0.020
 KU4  plan-4  N3   0.020
 KU4  plan-4  O5   0.020
 KU4  plan-4  C15  0.020
 KU4  plan-5  C3   0.020
 KU4  plan-5  C4   0.020
 KU4  plan-5  C5   0.020
 KU4  plan-5  N1   0.020
 KU4  plan-5  O4   0.020
 KU4  plan-5  H25  0.020

