# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 21:37:10 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: 3-(2,6-dichlorophenyl)-7-[[4-(2-diethylaminoethyloxy)phenyl]amino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CCOc1ccc(Nc2ncc3CN(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1
#
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
 LHL  LHL  3-(2,6-dichlorophenyl)-7-[[4-(2-diethylaminoethyloxy)phenyl]amino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one  ligand  63  35  .  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_LHL
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
 LHL  N1    N   N     0  -0.481    0.0467   0.6381   0.1558
 LHL  C2    C   CR6   0   0.604   -0.0073  -0.6510   0.4626
 LHL  N2    N   NH1   0  -0.766   -1.2000  -1.2972   0.5013
 LHL  N3    N   N     0  -0.511    1.0448  -1.4331   0.7404
 LHL  C4    C   CR66  0   0.562    2.2298  -0.8647   0.7279
 LHL  C5    C   CH3   0  -0.528    3.1325  -3.0353   1.3932
 LHL  N5    N   NR6   0  -0.598    3.3308  -1.6516   0.9903
 LHL  C6    C   CR6   0   0.727    4.5986  -1.2643   0.5779
 LHL  O6    O   O     0  -0.482    5.5147  -2.0584   0.5050
 LHL  N7    N   NR6   0  -0.601    4.7497   0.0461   0.2362
 LHL  C8    C   C     0  -0.312    3.7708   1.0810   0.5392
 LHL  C9    C   CR66  0  -0.120    2.4072   0.4940   0.4487
 LHL  C10   C   CR16  0  -0.030    1.2592   1.1865   0.1525
 LHL  C21   C   CR6   0   0.338   -2.4917  -0.8590   0.2026
 LHL  C22   C   CR16  0  -0.335   -3.4656  -1.8492   0.0257
 LHL  C23   C   CR16  0  -0.336   -4.7755  -1.5245  -0.2566
 LHL  C24   C   CR6   0   0.376   -5.1643  -0.1894  -0.3804
 LHL  O24   O   O2    0  -0.474   -6.4597   0.0333  -0.6805
 LHL  C25   C   CR16  0  -0.371   -4.2067   0.8002  -0.1955
 LHL  C26   C   CR16  0  -0.296   -2.8853   0.4709   0.0942
 LHL  C27   C   CH2   0  -0.207   -6.9187   1.3702  -0.7813
 LHL  C28   C   CH2   0  -0.294   -8.3813   1.3923  -1.1768
 LHL  N28   N   NT    0  -0.416   -9.3233   1.1937  -0.0905
 LHL  C29   C   CH2   0  -0.273  -10.6637   1.5799  -0.5088
 LHL  C30   C   CH3   0  -0.689  -11.6816   1.5925   0.6193
 LHL  C31   C   CH2   0  -0.314   -9.2601  -0.1138   0.5484
 LHL  C32   C   CH3   0  -0.685   -9.6010  -1.3212  -0.3228
 LHL  C71   C   CR6   0   0.477    6.0195   0.4572  -0.2068
 LHL  C72   C   CR6   0  -0.094    6.2725   0.6154  -1.5664
 LHL  CL72  CL  CL    0  -0.087    5.0154   0.2551  -2.6888
 LHL  C73   C   CR16  0  -0.220    7.5027   1.0548  -2.0274
 LHL  C74   C   CR16  0  -0.265    8.5013   1.3409  -1.1102
 LHL  C75   C   CR16  0  -0.222    8.2812   1.1955   0.2509
 LHL  C76   C   CR6   0  -0.086    7.0427   0.7574   0.6884
 LHL  CL76  CL  CL    0  -0.093    6.7466   0.5757   2.3774
 LHL  HN2   H   HNH1  0   0.407   -1.1117  -2.2837   0.6898
 LHL  H5    H   HCH3  0   0.249    2.8465  -3.6653   0.5509
 LHL  H5A   H   HCH3  0   0.262    4.0500  -3.4174   1.8255
 LHL  H5B   H   HCH3  0   0.257    2.3488  -3.0806   2.1431
 LHL  H8    H   H     0   0.270    3.9598   1.4989   1.5343
 LHL  H8A   H   H     0   0.279    3.8880   1.8917  -0.1804
 LHL  H10   H   HCR6  0   0.272    1.3087   2.2428  -0.0921
 LHL  H22   H   HCR6  0   0.269   -3.1912  -2.8945   0.1093
 LHL  H23   H   HCR6  0   0.263   -5.5085  -2.3102  -0.3904
 LHL  H25   H   HCR6  0   0.278   -4.4581   1.8493  -0.2728
 LHL  H26   H   HCR6  0   0.281   -2.1689   1.2648   0.2248
 LHL  H27   H   HCH2  0   0.223   -6.7781   1.9061   0.1648
 LHL  H27A  H   HCH2  0   0.233   -6.3468   1.8995  -1.5520
 LHL  H28   H   HCH2  0   0.243   -8.5647   2.3924  -1.5782
 LHL  H28A  H   HCH2  0   0.205   -8.5292   0.7020  -2.0226
 LHL  H29   H   HCH2  0   0.227  -10.5933   2.5919  -0.9166
 LHL  H29A  H   HCH2  0   0.190  -11.0454   0.9539  -1.3316
 LHL  H30   H   HCH3  0   0.236  -12.6040   2.0595   0.2739
 LHL  H30A  H   HCH3  0   0.225  -11.9389   0.5929   0.9694
 LHL  H30B  H   HCH3  0   0.223  -11.3147   2.1662   1.4717
 LHL  H31   H   HCH2  0   0.240   -8.2637  -0.2468   0.9698
 LHL  H31A  H   HCH2  0   0.231   -9.9336  -0.0981   1.4077
 LHL  H32   H   HCH3  0   0.224   -8.9020  -1.4395  -1.1505
 LHL  H32A  H   HCH3  0   0.227   -9.5548  -2.2321   0.2757
 LHL  H32B  H   HCH3  0   0.220  -10.6076  -1.2574  -0.7396
 LHL  H73   H   HCR6  0   0.291    7.6788   1.1694  -3.0875
 LHL  H74   H   HCR6  0   0.285    9.4644   1.6849  -1.4608
 LHL  H75   H   HCR6  0   0.291    9.0625   1.4212   0.9628

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
 LHL  N1   C2    aromatic  1.326  0.020  1.326
 LHL  N1   C10   aromatic  1.331  0.020  1.331
 LHL  C2   N2    single    1.357  0.020  1.357
 LHL  C2   N3    aromatic  1.340  0.020  1.340
 LHL  N2   C21   single    1.396  0.020  1.396
 LHL  N3   C4    aromatic  1.314  0.020  1.314
 LHL  C4   N5    single    1.379  0.020  1.379
 LHL  C4   C9    aromatic  1.398  0.020  1.398
 LHL  C5   N5    single    1.455  0.020  1.455
 LHL  N5   C6    single    1.388  0.020  1.388
 LHL  C6   O6    double    1.214  0.020  1.214
 LHL  C6   N7    single    1.363  0.020  1.363
 LHL  N7   C8    single    1.456  0.020  1.456
 LHL  N7   C71   single    1.406  0.020  1.406
 LHL  C8   C9    single    1.487  0.020  1.487
 LHL  C9   C10   aromatic  1.373  0.020  1.373
 LHL  C21  C22   aromatic  1.400  0.020  1.400
 LHL  C21  C26   aromatic  1.391  0.020  1.391
 LHL  C22  C23   aromatic  1.379  0.020  1.379
 LHL  C23  C24   aromatic  1.396  0.020  1.396
 LHL  C24  O24   single    1.348  0.020  1.348
 LHL  C24  C25   aromatic  1.389  0.020  1.389
 LHL  O24  C27   single    1.417  0.020  1.417
 LHL  C25  C26   aromatic  1.392  0.020  1.392
 LHL  C27  C28   single    1.515  0.020  1.515
 LHL  C28  N28   single    1.451  0.020  1.451
 LHL  N28  C29   single    1.456  0.020  1.456
 LHL  N28  C31   single    1.457  0.020  1.457
 LHL  C29  C30   single    1.519  0.020  1.519
 LHL  C31  C32   single    1.527  0.020  1.527
 LHL  C71  C72   aromatic  1.392  0.020  1.392
 LHL  C71  C76   aromatic  1.392  0.020  1.392
 LHL  C72  CL72  single    1.723  0.020  1.723
 LHL  C72  C73   aromatic  1.385  0.020  1.385
 LHL  C73  C74   aromatic  1.386  0.020  1.386
 LHL  C74  C75   aromatic  1.386  0.020  1.386
 LHL  C75  C76   aromatic  1.385  0.020  1.385
 LHL  C76  CL76  single    1.724  0.020  1.724
 LHL  N2   HN2   single    0.860  0.020  1.020
 LHL  C5   H5    single    0.970  0.020  1.090
 LHL  C5   H5A   single    0.970  0.020  1.090
 LHL  C5   H5B   single    0.970  0.020  1.090
 LHL  C8   H8    single    0.970  0.020  1.090
 LHL  C8   H8A   single    0.970  0.020  1.090
 LHL  C10  H10   single    0.930  0.020  1.080
 LHL  C22  H22   single    0.930  0.020  1.080
 LHL  C23  H23   single    0.930  0.020  1.080
 LHL  C25  H25   single    0.930  0.020  1.080
 LHL  C26  H26   single    0.930  0.020  1.080
 LHL  C27  H27   single    0.970  0.020  1.090
 LHL  C27  H27A  single    0.970  0.020  1.090
 LHL  C28  H28   single    0.970  0.020  1.090
 LHL  C28  H28A  single    0.970  0.020  1.090
 LHL  C29  H29   single    0.970  0.020  1.090
 LHL  C29  H29A  single    0.970  0.020  1.090
 LHL  C30  H30   single    0.970  0.020  1.090
 LHL  C30  H30A  single    0.970  0.020  1.090
 LHL  C30  H30B  single    0.970  0.020  1.090
 LHL  C31  H31   single    0.970  0.020  1.090
 LHL  C31  H31A  single    0.970  0.020  1.090
 LHL  C32  H32   single    0.970  0.020  1.090
 LHL  C32  H32A  single    0.970  0.020  1.090
 LHL  C32  H32B  single    0.970  0.020  1.090
 LHL  C73  H73   single    0.930  0.020  1.080
 LHL  C74  H74   single    0.930  0.020  1.080
 LHL  C75  H75   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
 LHL  C10   N1   C2    115.99  3.000
 LHL  N3    C2   N2    113.97  3.000
 LHL  N3    C2   N1    125.68  3.000
 LHL  N2    C2   N1    120.35  3.000
 LHL  HN2   N2   C21   115.34  3.000
 LHL  HN2   N2   C2    113.22  3.000
 LHL  C21   N2   C2    131.11  3.000
 LHL  C4    N3   C2    116.97  3.000
 LHL  C9    C4   N5    119.43  3.000
 LHL  C9    C4   N3    122.44  3.000
 LHL  N5    C4   N3    118.13  3.000
 LHL  H5B   C5   H5A   108.72  3.000
 LHL  H5B   C5   H5    108.68  3.000
 LHL  H5A   C5   H5    109.06  3.000
 LHL  H5B   C5   N5    109.23  3.000
 LHL  H5A   C5   N5    109.29  3.000
 LHL  H5    C5   N5    111.81  3.000
 LHL  C6    N5   C5    118.17  3.000
 LHL  C6    N5   C4    120.90  3.000
 LHL  C5    N5   C4    119.13  3.000
 LHL  N7    C6   O6    122.01  3.000
 LHL  N7    C6   N5    116.36  3.000
 LHL  O6    C6   N5    121.62  3.000
 LHL  C71   N7   C8    117.70  3.000
 LHL  C71   N7   C6    117.40  3.000
 LHL  C8    N7   C6    123.83  3.000
 LHL  H8A   C8   H8    107.29  3.000
 LHL  H8A   C8   C9    110.60  3.000
 LHL  H8    C8   C9    111.34  3.000
 LHL  H8A   C8   N7    108.59  3.000
 LHL  H8    C8   N7    110.12  3.000
 LHL  C9    C8   N7    108.85  3.000
 LHL  C10   C9   C8    125.50  3.000
 LHL  C10   C9   C4    115.28  3.000
 LHL  C8    C9   C4    119.18  3.000
 LHL  H10   C10  C9    120.09  3.000
 LHL  H10   C10  N1    116.30  3.000
 LHL  C9    C10  N1    123.61  3.000
 LHL  C26   C21  C22   117.99  3.000
 LHL  C26   C21  N2    125.34  3.000
 LHL  C22   C21  N2    116.66  3.000
 LHL  H22   C22  C23   118.91  3.000
 LHL  H22   C22  C21   119.74  3.000
 LHL  C23   C22  C21   121.35  3.000
 LHL  H23   C23  C24   119.63  3.000
 LHL  H23   C23  C22   119.84  3.000
 LHL  C24   C23  C22   120.53  3.000
 LHL  C25   C24  O24   125.04  3.000
 LHL  C25   C24  C23   118.52  3.000
 LHL  O24   C24  C23   116.44  3.000
 LHL  C27   O24  C24   118.87  3.000
 LHL  H25   C25  C26   117.70  3.000
 LHL  H25   C25  C24   121.42  3.000
 LHL  C26   C25  C24   120.89  3.000
 LHL  H26   C26  C25   118.82  3.000
 LHL  H26   C26  C21   120.45  3.000
 LHL  C25   C26  C21   120.72  3.000
 LHL  H27A  C27  H27   107.69  3.000
 LHL  H27A  C27  C28   108.25  3.000
 LHL  H27   C27  C28   109.99  3.000
 LHL  H27A  C27  O24   109.67  3.000
 LHL  H27   C27  O24   110.99  3.000
 LHL  C28   C27  O24   110.18  3.000
 LHL  H28A  C28  H28   105.59  3.000
 LHL  H28A  C28  N28   113.69  3.000
 LHL  H28   C28  N28   106.92  3.000
 LHL  H28A  C28  C27   108.71  3.000
 LHL  H28   C28  C27   105.73  3.000
 LHL  N28   C28  C27   115.41  3.000
 LHL  C31   N28  C29   113.83  3.000
 LHL  C31   N28  C28   115.02  3.000
 LHL  C29   N28  C28   110.25  3.000
 LHL  H29A  C29  H29   105.63  3.000
 LHL  H29A  C29  C30   109.09  3.000
 LHL  H29   C29  C30   108.21  3.000
 LHL  H29A  C29  N28   112.49  3.000
 LHL  H29   C29  N28   107.06  3.000
 LHL  C30   C29  N28   113.92  3.000
 LHL  H30B  C30  H30A  108.10  3.000
 LHL  H30B  C30  H30   107.87  3.000
 LHL  H30A  C30  H30   107.16  3.000
 LHL  H30B  C30  C29   111.04  3.000
 LHL  H30A  C30  C29   112.90  3.000
 LHL  H30   C30  C29   109.58  3.000
 LHL  H31A  C31  H31   105.15  3.000
 LHL  H31A  C31  C32   108.82  3.000
 LHL  H31   C31  C32   109.15  3.000
 LHL  H31A  C31  N28   107.79  3.000
 LHL  H31   C31  N28   108.59  3.000
 LHL  C32   C31  N28   116.72  3.000
 LHL  H32B  C32  H32A  107.31  3.000
 LHL  H32B  C32  H32   107.93  3.000
 LHL  H32A  C32  H32   107.39  3.000
 LHL  H32B  C32  C31   112.18  3.000
 LHL  H32A  C32  C31   109.74  3.000
 LHL  H32   C32  C31   112.07  3.000
 LHL  C76   C71  C72   118.03  3.000
 LHL  C76   C71  N7    121.60  3.000
 LHL  C72   C71  N7    120.33  3.000
 LHL  C73   C72  CL72  119.83  3.000
 LHL  C73   C72  C71   121.50  3.000
 LHL  CL72  C72  C71   118.67  3.000
 LHL  H73   C73  C74   120.66  3.000
 LHL  H73   C73  C72   120.31  3.000
 LHL  C74   C73  C72   119.03  3.000
 LHL  H74   C74  C75   119.55  3.000
 LHL  H74   C74  C73   119.54  3.000
 LHL  C75   C74  C73   120.91  3.000
 LHL  H75   C75  C76   120.30  3.000
 LHL  H75   C75  C74   120.66  3.000
 LHL  C76   C75  C74   119.04  3.000
 LHL  CL76  C76  C75   119.76  3.000
 LHL  CL76  C76  C71   118.75  3.000
 LHL  C75   C76  C71   121.49  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
 LHL  CONST_01  C4    N3   C2   N1       0.00   0.0  0
 LHL  CONST_02  C4    C9   C10  N1       0.00   0.0  0
 LHL  CONST_03  C9    C10  N1   C2       0.00   0.0  0
 LHL  CONST_04  C9    C4   N3   C2       0.00   0.0  0
 LHL  CONST_05  C10   N1   C2   N3       0.00   0.0  0
 LHL  CONST_06  C10   C9   C4   N3       0.00   0.0  0
 LHL  CONST_07  C24   C23  C22  C21      0.00   0.0  0
 LHL  CONST_08  C24   C25  C26  C21      0.00   0.0  0
 LHL  CONST_09  C25   C26  C21  C22      0.00   0.0  0
 LHL  CONST_10  C25   C24  C23  C22      0.00   0.0  0
 LHL  CONST_11  C26   C21  C22  C23      0.00   0.0  0
 LHL  CONST_12  C26   C25  C24  C23      0.00   0.0  0
 LHL  CONST_13  C74   C73  C72  C71      0.00   0.0  0
 LHL  CONST_14  C74   C75  C76  C71      0.00   0.0  0
 LHL  CONST_15  C75   C76  C71  C72      0.00   0.0  0
 LHL  CONST_16  C75   C74  C73  C72      0.00   0.0  0
 LHL  CONST_17  C76   C71  C72  C73      0.00   0.0  0
 LHL  CONST_18  C76   C75  C74  C73      0.00   0.0  0
 LHL  CONST_19  C73   C72  C71  N7     180.00   0.0  0
 LHL  CONST_20  C75   C76  C71  N7     180.00   0.0  0
 LHL  CONST_22  C8    N7   C6   N5       0.00   0.0  0
 LHL  CONST_23  C71   N7   C6   N5     180.00   0.0  0
 LHL  CONST_24  C10   N1   C2   N2     180.00   0.0  0
 LHL  CONST_25  C4    N3   C2   N2     180.00   0.0  0
 LHL  CONST_26  C23   C22  C21  N2     180.00   0.0  0
 LHL  CONST_27  C25   C26  C21  N2     180.00   0.0  0
 LHL  CONST_28  CL72  C72  C71  N7       0.00   0.0  0
 LHL  CONST_29  CL76  C76  C71  N7       0.00   0.0  0
 LHL  CONST_30  O24   C24  C23  C22    180.00   0.0  0
 LHL  CONST_31  C26   C25  C24  O24    180.00   0.0  0
 LHL  CONST_32  CL76  C76  C71  C72    180.00   0.0  0
 LHL  CONST_33  C76   C71  C72  CL72   180.00   0.0  0
 LHL  CONST_34  C74   C73  C72  CL72   180.00   0.0  0
 LHL  CONST_35  CL76  C76  C75  C74    180.00   0.0  0
 LHL  CONST_37  N7    C6   N5   C5     180.00   0.0  0
 LHL  CONST_38  C8    N7   C6   O6     180.00   0.0  0
 LHL  CONST_39  C71   N7   C6   O6       0.00   0.0  0
 LHL  CONST_40  H10   C10  N1   C2     180.00   0.0  0
 LHL  CONST_41  H23   C23  C22  C21    180.00   0.0  0
 LHL  CONST_42  H25   C25  C26  C21    180.00   0.0  0
 LHL  CONST_43  H26   C26  C21  C22    180.00   0.0  0
 LHL  CONST_44  H22   C22  C23  C24    180.00   0.0  0
 LHL  CONST_45  H73   C73  C72  C71    180.00   0.0  0
 LHL  CONST_46  H75   C75  C76  C71    180.00   0.0  0
 LHL  CONST_47  H74   C74  C73  C72    180.00   0.0  0
 LHL  CONST_48  O6    C6   N5   C5       0.00   0.0  0
 LHL  Var_01    C72   C71  N7   C6     100.68  30.0  2
 LHL  Var_02    C21   N2   C2   N1       3.43  30.0  2
 LHL  Var_03    C22   C21  N2   C2     164.72  30.0  2
 LHL  Var_04    H8    C8   C9   C4     -92.37  30.0  1
 LHL  Var_05    H5    C5   N5   C4      75.17  30.0  3
 LHL  Var_06    C28   C27  O24  C24    177.82  30.0  3
 LHL  Var_07    N28   C28  C27  O24     81.85  30.0  3
 LHL  Var_08    C29   N28  C28  C27    165.04  30.0  3
 LHL  Var_09    C30   C29  N28  C28   -171.83  30.0  3
 LHL  Var_10    C32   C31  N28  C28    -63.27  30.0  3
 LHL  Var_11    H30   C30  C29  N28    169.78  30.0  3
 LHL  Var_12    H32   C32  C31  N28     62.92  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
 LHL  plan-1  N2    0.020
 LHL  plan-1  C21   0.020
 LHL  plan-1  C22   0.020
 LHL  plan-1  C23   0.020
 LHL  plan-1  C24   0.020
 LHL  plan-1  O24   0.020
 LHL  plan-1  C25   0.020
 LHL  plan-1  C26   0.020
 LHL  plan-1  H22   0.020
 LHL  plan-1  H23   0.020
 LHL  plan-1  H25   0.020
 LHL  plan-1  H26   0.020
 LHL  plan-2  N7    0.020
 LHL  plan-2  C71   0.020
 LHL  plan-2  C72   0.020
 LHL  plan-2  CL72  0.020
 LHL  plan-2  C73   0.020
 LHL  plan-2  C74   0.020
 LHL  plan-2  C75   0.020
 LHL  plan-2  C76   0.020
 LHL  plan-2  CL76  0.020
 LHL  plan-2  H73   0.020
 LHL  plan-2  H74   0.020
 LHL  plan-2  H75   0.020
 LHL  plan-3  N1    0.020
 LHL  plan-3  C2    0.020
 LHL  plan-3  N2    0.020
 LHL  plan-3  N3    0.020
 LHL  plan-3  C4    0.020
 LHL  plan-3  C5    0.020
 LHL  plan-3  N5    0.020
 LHL  plan-3  C6    0.020
 LHL  plan-3  O6    0.020
 LHL  plan-3  N7    0.020
 LHL  plan-3  C8    0.020
 LHL  plan-3  C9    0.020
 LHL  plan-3  C10   0.020
 LHL  plan-3  C71   0.020
 LHL  plan-3  H10   0.020

