# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 23:47:17 2021
#   Inital geometry file: a 137 line input string
#   Ligand name: ~{N}-[4-[5-[(dimethylamino)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-yl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)imidazo[1,5-a]pyridin-7-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)Cc1cc(nn1C)c2ccnc(Nc3ccn4c(C)nc(c5oc(C)nn5)c4c3)n2
#
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
 LUE  LUE  ~{N}-[4-[5-[(dimethylamino)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-yl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)imidazo[1,5-a]pyridin-7-amine  ligand  57  33  .  2022-07-25  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_LUE
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
 LUE  C1   C  CR5   0   0.416  -3.1949  -1.4846  14.3830
 LUE  C2   C  CR5   0  -0.047  -1.9268  -0.0432  13.4173
 LUE  C3   C  CR56  0   0.472  -1.0680  -0.8333  14.1701
 LUE  N6   N  N     0  -0.299   5.1066   2.6206  13.4497
 LUE  C7   C  CR16  0  -0.498   0.3182  -0.8682  14.4163
 LUE  C8   C  CR6   0   0.597   3.2397  -1.2259  15.3644
 LUE  C9   C  CR16  0  -0.018   5.4428  -0.9506  15.7390
 LUE  C10  C  CR16  0  -0.374   5.4482   0.2068  14.9814
 LUE  C11  C  CR6   0   0.277   4.2319   0.5810  14.4195
 LUE  C12  C  CR5   0   0.234   4.0918   1.7783  13.6003
 LUE  C13  C  CR15  0  -0.582   2.9612   2.2246  12.8946
 LUE  C14  C  CR5   0   0.427   3.3635   3.3989  12.3033
 LUE  C16  C  CH2   0  -0.390   2.6196   4.3523  11.4328
 LUE  C19  C  CR5   0   0.428  -1.5665   1.0512  12.5738
 LUE  C20  C  CR5   0   0.453  -1.8391   2.7026  11.2772
 LUE  C21  C  CH3   0  -0.754  -2.5712   3.7079  10.4837
 LUE  N9   N  N     0  -0.299  -0.5736   2.5495  11.4207
 LUE  N8   N  N     0  -0.367  -0.3878   1.4806  12.2591
 LUE  O    O  O     0  -0.416  -2.5283   1.7819  11.9836
 LUE  N    N  N     0  -0.441  -3.2153  -0.4673  13.5734
 LUE  C6   C  CR6   0   0.484   0.8156  -1.8286  15.2617
 LUE  C5   C  CR16  0  -0.459  -0.0920  -2.7736  15.8517
 LUE  C4   C  CR16  0   0.040  -1.4151  -2.7184  15.6065
 LUE  N1   N  N     0  -0.583  -1.9032  -1.7501  14.7765
 LUE  C    C  CH3   0  -0.764  -4.3522  -2.2818  14.8518
 LUE  N2   N  NH1   0  -0.779   2.1354  -1.9942  15.6182
 LUE  N4   N  N     0  -0.503   3.1298  -0.1448  14.6102
 LUE  N3   N  N     0  -0.460   4.3553  -1.6759  15.9425
 LUE  N5   N  NR5   0  -0.303   4.6532   3.5858  12.6727
 LUE  N7   N  NT    0  -0.400   2.3649   5.6210  12.0974
 LUE  C18  C  CH3   0  -0.522   1.8809   6.6027  11.1507
 LUE  C17  C  CH3   0  -0.521   1.4463   5.4716  13.2076
 LUE  H1   H  HCR6  0   0.321   0.9517  -0.1402  13.9402
 LUE  H2   H  HCR6  0   0.278   6.3553  -1.3074  16.2031
 LUE  H3   H  HCR6  0   0.272   6.3499   0.7807  14.8332
 LUE  H4   H  HCR5  0   0.314   1.9853   1.7711  12.8211
 LUE  H5   H  HCH3  0   0.271   6.4675   4.5603  12.7859
 LUE  H6   H  HCH3  0   0.257   5.6612   4.7011  11.2164
 LUE  H7   H  HCH3  0   0.261   5.0609   5.6309  12.5994
 LUE  H8   H  HCH2  0   0.259   1.6909   3.8605  11.1083
 LUE  H9   H  HCH2  0   0.257   3.2033   4.5552  10.5296
 LUE  H10  H  HCH3  0   0.270  -1.8596   4.3370   9.9558
 LUE  H11  H  HCH3  0   0.273  -3.2259   3.2321   9.7533
 LUE  H12  H  HCH3  0   0.274  -3.1857   4.3404  11.1247
 LUE  H13  H  HCR6  0   0.298   0.2806  -3.5459  16.5109
 LUE  H14  H  HCR6  0   0.325  -2.1253  -3.4067  16.0391
 LUE  H15  H  HCH3  0   0.276  -5.2617  -1.8942  14.4001
 LUE  H16  H  HCH3  0   0.263  -4.2580  -3.3339  14.5771
 LUE  H17  H  HCH3  0   0.263  -4.4642  -2.2335  15.9366
 LUE  H18  H  HNH1  0   0.416   2.3334  -2.7795  16.2201
 LUE  H20  H  HCH3  0   0.235   1.7508   7.5649  11.6475
 LUE  H21  H  HCH3  0   0.234   2.6049   6.7359  10.3457
 LUE  H22  H  HCH3  0   0.192   0.9164   6.3299  10.6939
 LUE  H23  H  HCH3  0   0.237   1.8573   4.7981  13.9601
 LUE  H24  H  HCH3  0   0.232   1.2871   6.4398  13.6835
 LUE  H25  H  HCH3  0   0.197   0.4655   5.0755  12.9032
 LUE  C15  C  CH3   0  -0.524   5.5083   4.6881  12.2948

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
 LUE  C21  C20  single    1.475  0.020  1.475
 LUE  C20  N9   aromatic  1.283  0.020  1.283
 LUE  C20  O    aromatic  1.350  0.020  1.350
 LUE  C18  N7   single    1.447  0.020  1.447
 LUE  C16  N7   single    1.455  0.020  1.455
 LUE  C16  C14  single    1.490  0.020  1.490
 LUE  N9   N8   aromatic  1.371  0.020  1.371
 LUE  O    C19  aromatic  1.344  0.020  1.344
 LUE  C15  N5   single    1.445  0.020  1.445
 LUE  N7   C17  single    1.449  0.020  1.449
 LUE  C14  N5   aromatic  1.355  0.020  1.355
 LUE  C14  C13  aromatic  1.375  0.020  1.375
 LUE  N8   C19  aromatic  1.293  0.020  1.293
 LUE  N5   N6   aromatic  1.319  0.020  1.319
 LUE  C19  C2   single    1.428  0.020  1.428
 LUE  C13  C12  aromatic  1.405  0.020  1.405
 LUE  N6   C12  aromatic  1.327  0.020  1.327
 LUE  C2   N    aromatic  1.365  0.020  1.365
 LUE  C2   C3   aromatic  1.389  0.020  1.389
 LUE  N    C1   aromatic  1.300  0.020  1.300
 LUE  C12  C11  single    1.457  0.020  1.457
 LUE  C3   C7   aromatic  1.408  0.020  1.408
 LUE  C3   N1   aromatic  1.380  0.020  1.380
 LUE  C1   C    single    1.481  0.020  1.481
 LUE  C1   N1   aromatic  1.376  0.020  1.376
 LUE  C11  N4   aromatic  1.333  0.020  1.333
 LUE  C11  C10  aromatic  1.391  0.020  1.391
 LUE  C7   C6   aromatic  1.373  0.020  1.373
 LUE  N1   C4   aromatic  1.366  0.020  1.366
 LUE  N4   C8   aromatic  1.323  0.020  1.323
 LUE  C10  C9   aromatic  1.383  0.020  1.383
 LUE  C6   N2   single    1.377  0.020  1.377
 LUE  C6   C5   aromatic  1.437  0.020  1.437
 LUE  C4   C5   aromatic  1.347  0.020  1.347
 LUE  C8   N2   single    1.369  0.020  1.369
 LUE  C8   N3   aromatic  1.335  0.020  1.335
 LUE  C9   N3   aromatic  1.323  0.020  1.323
 LUE  C7   H1   single    0.930  0.020  1.080
 LUE  C9   H2   single    0.930  0.020  1.080
 LUE  C10  H3   single    0.930  0.020  1.080
 LUE  C13  H4   single    0.930  0.020  1.080
 LUE  C15  H5   single    0.970  0.020  1.090
 LUE  C15  H6   single    0.970  0.020  1.090
 LUE  C15  H7   single    0.970  0.020  1.090
 LUE  C16  H8   single    0.970  0.020  1.090
 LUE  C16  H9   single    0.970  0.020  1.090
 LUE  C21  H10  single    0.970  0.020  1.090
 LUE  C21  H11  single    0.970  0.020  1.090
 LUE  C21  H12  single    0.970  0.020  1.090
 LUE  C5   H13  single    0.930  0.020  1.080
 LUE  C4   H14  single    0.930  0.020  1.080
 LUE  C    H15  single    0.970  0.020  1.090
 LUE  C    H16  single    0.970  0.020  1.090
 LUE  C    H17  single    0.970  0.020  1.090
 LUE  N2   H18  single    0.860  0.020  1.020
 LUE  C18  H20  single    0.970  0.020  1.090
 LUE  C18  H21  single    0.970  0.020  1.090
 LUE  C18  H22  single    0.970  0.020  1.090
 LUE  C17  H23  single    0.970  0.020  1.090
 LUE  C17  H24  single    0.970  0.020  1.090
 LUE  C17  H25  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
 LUE  C    C1   N1   122.61  3.000
 LUE  N1   C1   N    110.10  3.000
 LUE  C    C1   N    127.29  3.000
 LUE  N    C2   C19  122.93  3.000
 LUE  N    C2   C3   110.17  3.000
 LUE  C19  C2   C3   126.89  3.000
 LUE  N1   C3   C7   120.15  3.000
 LUE  N1   C3   C2   104.00  3.000
 LUE  C7   C3   C2   135.85  3.000
 LUE  N5   N6   C12  105.56  3.000
 LUE  H1   C7   C6   122.17  3.000
 LUE  H1   C7   C3   119.04  3.000
 LUE  C6   C7   C3   118.79  3.000
 LUE  N3   C8   N4   126.30  3.000
 LUE  N3   C8   N2   113.88  3.000
 LUE  N4   C8   N2   119.82  3.000
 LUE  H2   C9   N3   116.47  3.000
 LUE  H2   C9   C10  120.43  3.000
 LUE  N3   C9   C10  123.10  3.000
 LUE  H3   C10  C11  122.15  3.000
 LUE  H3   C10  C9   121.56  3.000
 LUE  C11  C10  C9   116.29  3.000
 LUE  N4   C11  C12  116.62  3.000
 LUE  N4   C11  C10  121.23  3.000
 LUE  C12  C11  C10  122.15  3.000
 LUE  C13  C12  C11  128.35  3.000
 LUE  C11  C12  N6   120.77  3.000
 LUE  C13  C12  N6   110.88  3.000
 LUE  H4   C13  C14  126.48  3.000
 LUE  H4   C13  C12  128.94  3.000
 LUE  C14  C13  C12  104.58  3.000
 LUE  N5   C14  C16  123.12  3.000
 LUE  N5   C14  C13  106.21  3.000
 LUE  C16  C14  C13  130.66  3.000
 LUE  H9   C16  H8   106.84  3.000
 LUE  H9   C16  N7   107.98  3.000
 LUE  H8   C16  N7   112.15  3.000
 LUE  H9   C16  C14  109.54  3.000
 LUE  H8   C16  C14  107.93  3.000
 LUE  N7   C16  C14  112.25  3.000
 LUE  O    C19  N8   111.39  3.000
 LUE  N8   C19  C2   128.92  3.000
 LUE  O    C19  C2   119.69  3.000
 LUE  O    C20  N9   111.33  3.000
 LUE  O    C20  C21  119.54  3.000
 LUE  N9   C20  C21  129.13  3.000
 LUE  H12  C21  H11  107.98  3.000
 LUE  H12  C21  H10  108.59  3.000
 LUE  H11  C21  H10  108.69  3.000
 LUE  H12  C21  C20  111.03  3.000
 LUE  H11  C21  C20  111.16  3.000
 LUE  H10  C21  C20  109.32  3.000
 LUE  N8   N9   C20  107.17  3.000
 LUE  N9   N8   C19  106.50  3.000
 LUE  C20  O    C19  103.60  3.000
 LUE  C2   N    C1   107.42  3.000
 LUE  N2   C6   C5   114.84  3.000
 LUE  C5   C6   C7   118.95  3.000
 LUE  N2   C6   C7   126.21  3.000
 LUE  H13  C5   C4   118.60  3.000
 LUE  H13  C5   C6   120.15  3.000
 LUE  C4   C5   C6   121.25  3.000
 LUE  H14  C4   N1   117.43  3.000
 LUE  H14  C4   C5   123.17  3.000
 LUE  N1   C4   C5   119.40  3.000
 LUE  C4   N1   C3   121.45  3.000
 LUE  C4   N1   C1   130.24  3.000
 LUE  C3   N1   C1   108.31  3.000
 LUE  H17  C    H16  107.56  3.000
 LUE  H17  C    H15  108.14  3.000
 LUE  H16  C    H15  108.14  3.000
 LUE  H17  C    C1   111.76  3.000
 LUE  H16  C    C1   111.82  3.000
 LUE  H15  C    C1   109.28  3.000
 LUE  H18  N2   C6   115.85  3.000
 LUE  H18  N2   C8   112.90  3.000
 LUE  C6   N2   C8   131.12  3.000
 LUE  C11  N4   C8   117.25  3.000
 LUE  C9   N3   C8   115.83  3.000
 LUE  C15  N5   C14  126.67  3.000
 LUE  C14  N5   N6   112.76  3.000
 LUE  C15  N5   N6   120.57  3.000
 LUE  C17  N7   C18  111.05  3.000
 LUE  C17  N7   C16  111.79  3.000
 LUE  C18  N7   C16  110.57  3.000
 LUE  H22  C18  H21  107.78  3.000
 LUE  H22  C18  H20  107.63  3.000
 LUE  H21  C18  H20  107.91  3.000
 LUE  H22  C18  N7   113.34  3.000
 LUE  H21  C18  N7   110.10  3.000
 LUE  H20  C18  N7   109.90  3.000
 LUE  H25  C17  H24  108.07  3.000
 LUE  H25  C17  H23  107.73  3.000
 LUE  H24  C17  H23  107.60  3.000
 LUE  H25  C17  N7   112.97  3.000
 LUE  H24  C17  N7   109.60  3.000
 LUE  H23  C17  N7   110.71  3.000
 LUE  H7   C15  H6   108.96  3.000
 LUE  H7   C15  H5   109.82  3.000
 LUE  H6   C15  H5   108.98  3.000
 LUE  H7   C15  N5   110.16  3.000
 LUE  H6   C15  N5   110.55  3.000
 LUE  H5   C15  N5   108.34  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
 LUE  CONST_01  C19  C2   N    C1    180.00   0.0  0
 LUE  CONST_02  C3   C2   N    C1      0.00   0.0  0
 LUE  CONST_03  C2   C3   N1   C1      0.00   0.0  0
 LUE  CONST_04  C7   C3   N1   C1    180.00   0.0  0
 LUE  CONST_05  C5   C4   N1   C1    180.00   0.0  0
 LUE  CONST_06  C20  O    C19  C2    180.00   0.0  0
 LUE  CONST_07  N9   N8   C19  C2    180.00   0.0  0
 LUE  CONST_08  N1   C1   N    C2      0.00   0.0  0
 LUE  CONST_09  C6   C7   C3   C2    180.00   0.0  0
 LUE  CONST_10  C4   N1   C3   C2    180.00   0.0  0
 LUE  CONST_11  O    C19  C2   C3    180.00   0.0  0
 LUE  CONST_12  N8   C19  C2   C3      0.00   0.0  0
 LUE  CONST_13  C5   C6   C7   C3      0.00   0.0  0
 LUE  CONST_14  N    C1   N1   C3      0.00   0.0  0
 LUE  CONST_15  C5   C4   N1   C3      0.00   0.0  0
 LUE  CONST_16  C13  C14  N5   N6      0.00   0.0  0
 LUE  CONST_17  C14  C13  C12  N6      0.00   0.0  0
 LUE  CONST_18  N4   C11  C12  N6    180.00   0.0  0
 LUE  CONST_19  C10  C11  C12  N6      0.00   0.0  0
 LUE  CONST_20  C19  C2   C3   C7      0.00   0.0  0
 LUE  CONST_21  N    C2   C3   C7    180.00   0.0  0
 LUE  CONST_22  C4   N1   C3   C7      0.00   0.0  0
 LUE  CONST_23  C4   C5   C6   C7      0.00   0.0  0
 LUE  CONST_24  C12  C11  N4   C8    180.00   0.0  0
 LUE  CONST_25  C10  C11  N4   C8      0.00   0.0  0
 LUE  CONST_26  C10  C9   N3   C8      0.00   0.0  0
 LUE  CONST_27  C12  C11  C10  C9    180.00   0.0  0
 LUE  CONST_28  N4   C11  C10  C9      0.00   0.0  0
 LUE  CONST_29  N4   C8   N3   C9      0.00   0.0  0
 LUE  CONST_30  C13  C12  C11  C10   180.00   0.0  0
 LUE  CONST_31  C14  C13  C12  C11   180.00   0.0  0
 LUE  CONST_32  N5   N6   C12  C11   180.00   0.0  0
 LUE  CONST_33  N3   C8   N4   C11     0.00   0.0  0
 LUE  CONST_34  N3   C9   C10  C11     0.00   0.0  0
 LUE  CONST_35  N5   C14  C13  C12     0.00   0.0  0
 LUE  CONST_36  C14  N5   N6   C12     0.00   0.0  0
 LUE  CONST_37  N5   N6   C12  C13     0.00   0.0  0
 LUE  CONST_38  N4   C11  C12  C13     0.00   0.0  0
 LUE  CONST_39  N9   C20  O    C19     0.00   0.0  0
 LUE  CONST_40  C20  N9   N8   C19     0.00   0.0  0
 LUE  CONST_41  N1   C3   C2   C19   180.00   0.0  0
 LUE  CONST_42  N8   C19  O    C20     0.00   0.0  0
 LUE  CONST_43  O    C19  N8   N9      0.00   0.0  0
 LUE  CONST_44  O    C20  N9   N8      0.00   0.0  0
 LUE  CONST_45  N    C2   C19  N8    180.00   0.0  0
 LUE  CONST_46  N    C2   C19  O       0.00   0.0  0
 LUE  CONST_47  N1   C3   C2   N       0.00   0.0  0
 LUE  CONST_48  C4   N1   C1   N     180.00   0.0  0
 LUE  CONST_49  N1   C3   C7   C6      0.00   0.0  0
 LUE  CONST_50  N1   C4   C5   C6      0.00   0.0  0
 LUE  CONST_51  C    C1   N    C2    180.00   0.0  0
 LUE  CONST_52  N2   C6   C7   C3    180.00   0.0  0
 LUE  CONST_53  C    C1   N1   C3    180.00   0.0  0
 LUE  CONST_54  C16  C14  N5   N6    180.00   0.0  0
 LUE  CONST_55  N2   C8   N3   C9    180.00   0.0  0
 LUE  CONST_56  N2   C8   N4   C11   180.00   0.0  0
 LUE  CONST_57  C16  C14  C13  C12   180.00   0.0  0
 LUE  CONST_58  C15  N5   N6   C12   180.00   0.0  0
 LUE  CONST_59  C15  N5   C14  C13   180.00   0.0  0
 LUE  CONST_60  C21  C20  O    C19   180.00   0.0  0
 LUE  CONST_61  N8   N9   C20  C21   180.00   0.0  0
 LUE  CONST_62  C    C1   N1   C4      0.00   0.0  0
 LUE  CONST_63  N2   C6   C5   C4    180.00   0.0  0
 LUE  CONST_64  H14  C4   N1   C1      0.00   0.0  0
 LUE  CONST_65  H1   C7   C3   C2      0.00   0.0  0
 LUE  CONST_66  H4   C13  C12  N6    180.00   0.0  0
 LUE  CONST_67  H13  C5   C6   C7    180.00   0.0  0
 LUE  CONST_68  H2   C9   N3   C8    180.00   0.0  0
 LUE  CONST_69  H3   C10  C11  C12     0.00   0.0  0
 LUE  Var_01    C8   N2   C6   C7      7.19  30.0  2
 LUE  Var_02    N4   C8   N2   C6     -3.14  30.0  2
 LUE  Var_03    N7   C16  C14  C13   110.90  30.0  3
 LUE  Var_04    H5   C15  N5   N6     -2.45  30.0  2
 LUE  Var_05    H10  C21  C20  N9      2.39  30.0  2
 LUE  Var_06    H15  C    C1   N       0.69  30.0  2
 LUE  Var_07    C18  N7   C16  C14   168.85  30.0  3
 LUE  Var_08    H20  C18  N7   C16  -176.61  30.0  3
 LUE  Var_09    H23  C17  N7   C16    61.03  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
 LUE  plan-1  N6   0.020
 LUE  plan-1  C11  0.020
 LUE  plan-1  C12  0.020
 LUE  plan-1  C13  0.020
 LUE  plan-1  C14  0.020
 LUE  plan-1  C16  0.020
 LUE  plan-1  N5   0.020
 LUE  plan-1  H4   0.020
 LUE  plan-1  C15  0.020
 LUE  plan-2  C2   0.020
 LUE  plan-2  C19  0.020
 LUE  plan-2  C20  0.020
 LUE  plan-2  C21  0.020
 LUE  plan-2  N9   0.020
 LUE  plan-2  N8   0.020
 LUE  plan-2  O    0.020
 LUE  plan-3  C8   0.020
 LUE  plan-3  C9   0.020
 LUE  plan-3  C10  0.020
 LUE  plan-3  C11  0.020
 LUE  plan-3  C12  0.020
 LUE  plan-3  N2   0.020
 LUE  plan-3  N4   0.020
 LUE  plan-3  N3   0.020
 LUE  plan-3  H2   0.020
 LUE  plan-3  H3   0.020
 LUE  plan-4  C1   0.020
 LUE  plan-4  C2   0.020
 LUE  plan-4  C3   0.020
 LUE  plan-4  C7   0.020
 LUE  plan-4  C19  0.020
 LUE  plan-4  N    0.020
 LUE  plan-4  C6   0.020
 LUE  plan-4  C5   0.020
 LUE  plan-4  C4   0.020
 LUE  plan-4  N1   0.020
 LUE  plan-4  C    0.020
 LUE  plan-4  N2   0.020
 LUE  plan-4  H1   0.020
 LUE  plan-4  H13  0.020
 LUE  plan-4  H14  0.020

