# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 14:36:18 2022
#   Inital geometry file: a 149 line input string
#   Ligand name: 1-ethyl-3-[2-methoxy-4-(5-methyl-4-{[(1S)-1-(pyridin-3-yl)butyl]amino}pyrimidin-2-yl)phenyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@H](Nc1nc(ncc1C)c2ccc(NC(=O)NCC)c(OC)c2)c3cccnc3
#
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
 LXL  LXL  1-ethyl-3-[2-methoxy-4-(5-methyl-4-{[(1S)-1-(pyridin-3-yl)butyl]amino}pyrimidin-2-yl)phenyl]urea  ligand  62  32  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_LXL
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
 LXL  C11  C  CH3   0  -0.689   8.5956   3.1463   1.0037
 LXL  C10  C  CH2   0  -0.260   7.1423   3.2614   0.5827
 LXL  N9   N  NH1   0  -0.675   6.3767   2.1473   1.1018
 LXL  C8   C  C     0   0.722   5.1669   1.8090   0.6011
 LXL  O32  O  O     0  -0.521   4.6622   2.3639  -0.3636
 LXL  N7   N  NH1   0  -0.771   4.5665   0.7653   1.2734
 LXL  C6   C  CR6   0   0.276   3.3529   0.1770   0.9299
 LXL  C5   C  CR6   0   0.365   3.2073  -1.2089   1.1453
 LXL  C4   C  CR16  0  -0.435   2.0189  -1.8444   0.8336
 LXL  O12  O  O2    0  -0.482   4.2887  -1.8277   1.6632
 LXL  C13  C  CH3   0  -0.435   4.1943  -3.1984   1.9944
 LXL  C1   C  CR16  0  -0.280   2.2673   0.8868   0.4307
 LXL  C2   C  CR16  0  -0.319   1.0798   0.2434   0.1164
 LXL  C3   C  CR6   0  -0.009   0.9435  -1.1260   0.3048
 LXL  C14  C  CR6   0   0.393  -0.3142  -1.8193  -0.0434
 LXL  N19  N  N     0  -0.483  -1.2987  -1.0673  -0.5217
 LXL  N15  N  N     0  -0.464  -0.3728  -3.1288   0.1412
 LXL  C16  C  CR16  0  -0.076  -1.5231  -3.7186  -0.1972
 LXL  C17  C  CR6   0  -0.062  -2.6141  -3.0571  -0.7056
 LXL  C20  C  CH3   0  -0.754  -3.8861  -3.7474  -1.0759
 LXL  C18  C  CR6   0   0.539  -2.4407  -1.6589  -0.8508
 LXL  N21  N  NH1   0  -0.694  -3.4289  -0.8821  -1.3349
 LXL  C22  C  CH1   0  -0.139  -3.3429   0.5609  -1.3903
 LXL  C29  C  CH2   0  -0.441  -4.4949   1.1075  -2.2343
 LXL  C30  C  CH2   0  -0.423  -4.4340   0.6932  -3.7001
 LXL  C31  C  CH3   0  -0.665  -5.5654   1.3059  -4.5135
 LXL  C23  C  CR6   0   0.069  -3.3400   1.1869  -0.0136
 LXL  C24  C  CR16  0  -0.195  -2.5249   2.2719   0.2768
 LXL  C25  C  CR16  0  -0.318  -2.5807   2.8477   1.5359
 LXL  C26  C  CR16  0  -0.077  -3.4558   2.3116   2.4684
 LXL  N27  N  N     0  -0.403  -4.2408   1.2720   2.2087
 LXL  C28  C  CR16  0  -0.100  -4.1773   0.7312   0.9983
 LXL  H1   H  HCH3  0   0.230   8.7005   3.1575   2.0899
 LXL  H2   H  HCH3  0   0.232   9.0445   2.2267   0.6275
 LXL  H3   H  HCH3  0   0.241   9.1656   3.9872   0.6105
 LXL  H4   H  HCH2  0   0.227   6.7300   4.2155   0.9270
 LXL  H5   H  HCH2  0   0.239   7.0709   3.2605  -0.5046
 LXL  H6   H  HNH1  0   0.394   6.6554   1.7792   1.9974
 LXL  H7   H  HNH1  0   0.404   5.1484   0.2283   1.8983
 LXL  H8   H  HCR6  0   0.274   1.9061  -2.9092   0.9837
 LXL  H9   H  HCH3  0   0.230   4.0184  -3.8198   1.1130
 LXL  H10  H  HCH3  0   0.263   5.1494  -3.4756   2.4331
 LXL  H11  H  HCH3  0   0.231   3.4017  -3.3862   2.7233
 LXL  H12  H  HCR6  0   0.264   2.3420   1.9535   0.2887
 LXL  H13  H  HCR6  0   0.257   0.2492   0.8156  -0.2725
 LXL  H14  H  HCR6  0   0.256  -1.5728  -4.7934  -0.0485
 LXL  H15  H  HCH3  0   0.248  -4.7391  -3.3620  -0.5114
 LXL  H16  H  HCH3  0   0.251  -4.1185  -3.6275  -2.1368
 LXL  H17  H  HCH3  0   0.263  -3.8192  -4.8153  -0.8742
 LXL  H18  H  HNH1  0   0.408  -4.3175  -1.3087  -1.5382
 LXL  H19  H  HCH1  0   0.261  -2.4013   0.8343  -1.8752
 LXL  H20  H  HCH2  0   0.230  -5.4481   0.7952  -1.7914
 LXL  H21  H  HCH2  0   0.249  -4.4725   2.1978  -2.1643
 LXL  H22  H  HCH2  0   0.222  -3.4710   1.0000  -4.1190
 LXL  H23  H  HCH2  0   0.220  -4.4729  -0.3956  -3.7889
 LXL  H24  H  HCH3  0   0.220  -5.5451   2.3958  -4.4598
 LXL  H25  H  HCH3  0   0.231  -5.4958   1.0252  -5.5647
 LXL  H26  H  HCH3  0   0.220  -6.5389   0.9757  -4.1473
 LXL  H27  H  HCR6  0   0.262  -1.8478   2.6618  -0.4746
 LXL  H28  H  HCR6  0   0.269  -1.9554   3.6914   1.7944
 LXL  H29  H  HCR6  0   0.262  -3.5241   2.7363   3.4639
 LXL  H30  H  HCR6  0   0.247  -4.8269  -0.1216   0.8241

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
 LXL  C11  C10  single    1.517  0.020  1.517
 LXL  C10  N9   single    1.448  0.020  1.448
 LXL  N9   C8   single    1.352  0.020  1.352
 LXL  C8   O32  double    1.222  0.020  1.222
 LXL  C8   N7   single    1.379  0.020  1.379
 LXL  N7   C6   single    1.392  0.020  1.392
 LXL  C6   C1   aromatic  1.390  0.020  1.390
 LXL  C6   C5   aromatic  1.410  0.020  1.410
 LXL  C1   C2   aromatic  1.387  0.020  1.387
 LXL  O12  C5   single    1.349  0.020  1.349
 LXL  O12  C13  single    1.413  0.020  1.413
 LXL  C5   C4   aromatic  1.383  0.020  1.383
 LXL  C2   C3   aromatic  1.389  0.020  1.389
 LXL  C4   C3   aromatic  1.397  0.020  1.397
 LXL  C3   C14  single    1.478  0.020  1.478
 LXL  C14  N15  aromatic  1.324  0.020  1.324
 LXL  C14  N19  aromatic  1.328  0.020  1.328
 LXL  N15  C16  aromatic  1.336  0.020  1.336
 LXL  N19  C18  aromatic  1.328  0.020  1.328
 LXL  C16  C17  aromatic  1.373  0.020  1.373
 LXL  C25  C24  aromatic  1.386  0.020  1.386
 LXL  C25  C26  aromatic  1.387  0.020  1.387
 LXL  C24  C23  aromatic  1.388  0.020  1.388
 LXL  C18  C17  aromatic  1.416  0.020  1.416
 LXL  C18  N21  single    1.347  0.020  1.347
 LXL  C26  N27  aromatic  1.328  0.020  1.328
 LXL  C17  C20  single    1.494  0.020  1.494
 LXL  C23  C22  single    1.512  0.020  1.512
 LXL  C23  C28  aromatic  1.390  0.020  1.390
 LXL  C22  N21  single    1.447  0.020  1.447
 LXL  C22  C29  single    1.529  0.020  1.529
 LXL  N27  C28  aromatic  1.327  0.020  1.327
 LXL  C30  C29  single    1.525  0.020  1.525
 LXL  C30  C31  single    1.522  0.020  1.522
 LXL  C11  H1   single    0.970  0.020  1.090
 LXL  C11  H2   single    0.970  0.020  1.090
 LXL  C11  H3   single    0.970  0.020  1.090
 LXL  C10  H4   single    0.970  0.020  1.090
 LXL  C10  H5   single    0.970  0.020  1.090
 LXL  N9   H6   single    0.860  0.020  1.020
 LXL  N7   H7   single    0.860  0.020  1.020
 LXL  C4   H8   single    0.930  0.020  1.080
 LXL  C13  H9   single    0.970  0.020  1.090
 LXL  C13  H10  single    0.970  0.020  1.090
 LXL  C13  H11  single    0.970  0.020  1.090
 LXL  C1   H12  single    0.930  0.020  1.080
 LXL  C2   H13  single    0.930  0.020  1.080
 LXL  C16  H14  single    0.930  0.020  1.080
 LXL  C20  H15  single    0.970  0.020  1.090
 LXL  C20  H16  single    0.970  0.020  1.090
 LXL  C20  H17  single    0.970  0.020  1.090
 LXL  N21  H18  single    0.860  0.020  1.020
 LXL  C22  H19  single    0.970  0.020  1.090
 LXL  C29  H20  single    0.970  0.020  1.090
 LXL  C29  H21  single    0.970  0.020  1.090
 LXL  C30  H22  single    0.970  0.020  1.090
 LXL  C30  H23  single    0.970  0.020  1.090
 LXL  C31  H24  single    0.970  0.020  1.090
 LXL  C31  H25  single    0.970  0.020  1.090
 LXL  C31  H26  single    0.970  0.020  1.090
 LXL  C24  H27  single    0.930  0.020  1.080
 LXL  C25  H28  single    0.930  0.020  1.080
 LXL  C26  H29  single    0.930  0.020  1.080
 LXL  C28  H30  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
 LXL  H3   C11  H2   108.12  3.000
 LXL  H3   C11  H1   107.52  3.000
 LXL  H2   C11  H1   108.21  3.000
 LXL  H3   C11  C10  110.03  3.000
 LXL  H2   C11  C10  111.26  3.000
 LXL  H1   C11  C10  111.56  3.000
 LXL  H5   C10  H4   106.85  3.000
 LXL  H5   C10  N9   108.81  3.000
 LXL  H4   C10  N9   111.01  3.000
 LXL  H5   C10  C11  109.85  3.000
 LXL  H4   C10  C11  109.84  3.000
 LXL  N9   C10  C11  110.40  3.000
 LXL  H6   N9   C8   119.02  3.000
 LXL  H6   N9   C10  116.97  3.000
 LXL  C8   N9   C10  122.19  3.000
 LXL  N7   C8   O32  123.28  3.000
 LXL  N7   C8   N9   113.47  3.000
 LXL  O32  C8   N9   123.24  3.000
 LXL  H7   N7   C6   115.52  3.000
 LXL  H7   N7   C8   116.99  3.000
 LXL  C6   N7   C8   125.40  3.000
 LXL  C1   C6   C5   118.43  3.000
 LXL  C5   C6   N7   117.89  3.000
 LXL  C1   C6   N7   123.64  3.000
 LXL  O12  C5   C4   124.36  3.000
 LXL  C4   C5   C6   120.39  3.000
 LXL  O12  C5   C6   115.26  3.000
 LXL  H8   C4   C3   118.60  3.000
 LXL  H8   C4   C5   120.72  3.000
 LXL  C3   C4   C5   120.68  3.000
 LXL  C13  O12  C5   118.77  3.000
 LXL  H11  C13  H10  108.92  3.000
 LXL  H11  C13  H9   108.87  3.000
 LXL  H10  C13  H9   108.78  3.000
 LXL  H11  C13  O12  111.80  3.000
 LXL  H10  C13  O12  106.46  3.000
 LXL  H9   C13  O12  111.91  3.000
 LXL  H12  C1   C2   119.23  3.000
 LXL  H12  C1   C6   119.88  3.000
 LXL  C2   C1   C6   120.89  3.000
 LXL  H13  C2   C3   119.69  3.000
 LXL  H13  C2   C1   119.59  3.000
 LXL  C3   C2   C1   120.71  3.000
 LXL  C14  C3   C2   120.93  3.000
 LXL  C14  C3   C4   120.20  3.000
 LXL  C2   C3   C4   118.87  3.000
 LXL  N15  C14  N19  125.28  3.000
 LXL  N19  C14  C3   116.75  3.000
 LXL  N15  C14  C3   117.96  3.000
 LXL  C18  N19  C14  118.34  3.000
 LXL  C16  N15  C14  116.07  3.000
 LXL  H14  C16  C17  119.41  3.000
 LXL  H14  C16  N15  116.19  3.000
 LXL  C17  C16  N15  124.40  3.000
 LXL  C18  C17  C20  122.34  3.000
 LXL  C20  C17  C16  123.06  3.000
 LXL  C18  C17  C16  114.60  3.000
 LXL  H17  C20  H16  107.49  3.000
 LXL  H17  C20  H15  107.34  3.000
 LXL  H16  C20  H15  107.26  3.000
 LXL  H17  C20  C17  110.79  3.000
 LXL  H16  C20  C17  111.78  3.000
 LXL  H15  C20  C17  111.94  3.000
 LXL  N21  C18  C17  121.09  3.000
 LXL  N21  C18  N19  117.60  3.000
 LXL  C17  C18  N19  121.31  3.000
 LXL  H18  N21  C22  117.87  3.000
 LXL  H18  N21  C18  118.42  3.000
 LXL  C22  N21  C18  123.05  3.000
 LXL  H19  C22  C23  107.36  3.000
 LXL  H19  C22  C29  108.33  3.000
 LXL  C23  C22  C29  110.86  3.000
 LXL  H19  C22  N21  108.51  3.000
 LXL  C29  C22  N21  109.44  3.000
 LXL  C23  C22  N21  112.22  3.000
 LXL  H21  C29  H20  106.03  3.000
 LXL  H21  C29  C30  109.39  3.000
 LXL  H20  C29  C30  110.22  3.000
 LXL  H21  C29  C22  107.81  3.000
 LXL  H20  C29  C22  109.28  3.000
 LXL  C30  C29  C22  113.80  3.000
 LXL  H23  C30  H22  106.23  3.000
 LXL  H23  C30  C31  109.34  3.000
 LXL  H22  C30  C31  109.68  3.000
 LXL  H23  C30  C29  110.33  3.000
 LXL  H22  C30  C29  109.10  3.000
 LXL  C31  C30  C29  112.00  3.000
 LXL  H26  C31  H25  107.61  3.000
 LXL  H26  C31  H24  107.59  3.000
 LXL  H25  C31  H24  107.66  3.000
 LXL  H26  C31  C30  111.22  3.000
 LXL  H25  C31  C30  111.35  3.000
 LXL  H24  C31  C30  111.21  3.000
 LXL  C28  C23  C24  117.24  3.000
 LXL  C28  C23  C22  121.72  3.000
 LXL  C24  C23  C22  121.01  3.000
 LXL  H27  C24  C25  120.37  3.000
 LXL  H27  C24  C23  120.20  3.000
 LXL  C25  C24  C23  119.43  3.000
 LXL  H28  C25  C26  120.38  3.000
 LXL  H28  C25  C24  121.21  3.000
 LXL  C26  C25  C24  118.41  3.000
 LXL  H29  C26  N27  116.66  3.000
 LXL  H29  C26  C25  120.38  3.000
 LXL  N27  C26  C25  122.96  3.000
 LXL  C28  N27  C26  117.97  3.000
 LXL  H30  C28  N27  115.95  3.000
 LXL  H30  C28  C23  120.06  3.000
 LXL  N27  C28  C23  123.99  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
 LXL  CONST_01  C3   C2   C1   C6      0.00   0.0  0
 LXL  CONST_02  C3   C4   C5   C6      0.00   0.0  0
 LXL  CONST_03  C2   C1   C6   C5      0.00   0.0  0
 LXL  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 LXL  CONST_05  C14  C3   C4   C5    180.00   0.0  0
 LXL  CONST_06  C1   C6   C5   C4      0.00   0.0  0
 LXL  CONST_07  C1   C2   C3   C4      0.00   0.0  0
 LXL  CONST_08  N15  C14  C3   C4      0.00   0.0  0
 LXL  CONST_09  N19  C14  C3   C4    180.00   0.0  0
 LXL  CONST_10  C14  C3   C2   C1    180.00   0.0  0
 LXL  CONST_11  N15  C14  C3   C2    180.00   0.0  0
 LXL  CONST_12  N19  C14  C3   C2      0.00   0.0  0
 LXL  CONST_13  C16  N15  C14  C3    180.00   0.0  0
 LXL  CONST_14  C18  N19  C14  C3    180.00   0.0  0
 LXL  CONST_15  C17  C16  N15  C14     0.00   0.0  0
 LXL  CONST_16  C17  C18  N19  C14     0.00   0.0  0
 LXL  CONST_17  C16  N15  C14  N19     0.00   0.0  0
 LXL  CONST_18  C16  C17  C18  N19     0.00   0.0  0
 LXL  CONST_19  C18  N19  C14  N15     0.00   0.0  0
 LXL  CONST_20  C18  C17  C16  N15     0.00   0.0  0
 LXL  CONST_21  C26  C25  C24  C23     0.00   0.0  0
 LXL  CONST_22  C26  N27  C28  C23     0.00   0.0  0
 LXL  CONST_23  N27  C26  C25  C24     0.00   0.0  0
 LXL  CONST_24  N27  C28  C23  C24     0.00   0.0  0
 LXL  CONST_25  C28  C23  C24  C25     0.00   0.0  0
 LXL  CONST_26  C28  N27  C26  C25     0.00   0.0  0
 LXL  CONST_27  C2   C1   C6   N7    180.00   0.0  0
 LXL  CONST_28  C4   C5   C6   N7    180.00   0.0  0
 LXL  CONST_29  C1   C6   C5   O12   180.00   0.0  0
 LXL  CONST_30  C3   C4   C5   O12   180.00   0.0  0
 LXL  CONST_31  N21  C18  N19  C14   180.00   0.0  0
 LXL  CONST_32  C20  C17  C18  N19   180.00   0.0  0
 LXL  CONST_33  C20  C17  C16  N15   180.00   0.0  0
 LXL  CONST_34  N21  C18  C17  C16   180.00   0.0  0
 LXL  CONST_35  C25  C24  C23  C22   180.00   0.0  0
 LXL  CONST_36  N27  C28  C23  C22   180.00   0.0  0
 LXL  CONST_37  H13  C2   C1   C6    180.00   0.0  0
 LXL  CONST_38  H8   C4   C5   C6    180.00   0.0  0
 LXL  CONST_39  H12  C1   C6   C5    180.00   0.0  0
 LXL  CONST_40  H14  C16  N15  C14   180.00   0.0  0
 LXL  CONST_41  H28  C25  C24  C23   180.00   0.0  0
 LXL  CONST_42  H29  C26  C25  C24   180.00   0.0  0
 LXL  CONST_43  H30  C28  C23  C24   180.00   0.0  0
 LXL  CONST_44  H27  C24  C25  C26   180.00   0.0  0
 LXL  CONST_47  C22  N21  C18  N19     0.00   0.0  0
 LXL  CONST_48  C22  N21  C18  C17   180.00   0.0  0
 LXL  CONST_50  H18  N21  C18  N19   180.00   0.0  0
 LXL  CONST_51  C6   N7   C8   O32     0.00   0.0  0
 LXL  CONST_52  C6   N7   C8   N9    180.00   0.0  0
 LXL  CONST_53  O32  C8   N9   C10     0.00   0.0  0
 LXL  CONST_54  N7   C8   N9   C10   180.00   0.0  0
 LXL  CONST_55  H6   N9   C8   O32   180.00   0.0  0
 LXL  Var_01    H15  C20  C17  C16   120.52  30.0  2
 LXL  Var_02    H9   C13  O12  C5     63.93  30.0  3
 LXL  Var_03    C8   N9   C10  C11  -162.11  30.0  3
 LXL  Var_04    C31  C30  C29  C22  -177.62  30.0  1
 LXL  Var_05    H1   C11  C10  N9    -60.73  30.0  3
 LXL  Var_06    H24  C31  C30  C29    58.35  30.0  3

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
 LXL  chir_01  C22  C23  N21  C29  negativ

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
 LXL  plan-1  N7   0.020
 LXL  plan-1  C6   0.020
 LXL  plan-1  C5   0.020
 LXL  plan-1  C4   0.020
 LXL  plan-1  O12  0.020
 LXL  plan-1  C1   0.020
 LXL  plan-1  C2   0.020
 LXL  plan-1  C3   0.020
 LXL  plan-1  C14  0.020
 LXL  plan-1  H8   0.020
 LXL  plan-1  H12  0.020
 LXL  plan-1  H13  0.020
 LXL  plan-2  C3   0.020
 LXL  plan-2  C14  0.020
 LXL  plan-2  N19  0.020
 LXL  plan-2  N15  0.020
 LXL  plan-2  C16  0.020
 LXL  plan-2  C17  0.020
 LXL  plan-2  C20  0.020
 LXL  plan-2  C18  0.020
 LXL  plan-2  N21  0.020
 LXL  plan-2  H14  0.020
 LXL  plan-3  C22  0.020
 LXL  plan-3  C23  0.020
 LXL  plan-3  C24  0.020
 LXL  plan-3  C25  0.020
 LXL  plan-3  C26  0.020
 LXL  plan-3  N27  0.020
 LXL  plan-3  C28  0.020
 LXL  plan-3  H27  0.020
 LXL  plan-3  H28  0.020
 LXL  plan-3  H29  0.020
 LXL  plan-3  H30  0.020
 LXL  plan-4  C10  0.020
 LXL  plan-4  N9   0.020
 LXL  plan-4  C8   0.020
 LXL  plan-4  O32  0.020
 LXL  plan-4  N7   0.020
 LXL  plan-4  C6   0.020
 LXL  plan-4  H6   0.020
 LXL  plan-4  H7   0.020
 LXL  plan-5  C18  0.020
 LXL  plan-5  N21  0.020
 LXL  plan-5  C22  0.020
 LXL  plan-5  H18  0.020

