# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 23:45:57 2021
#   Inital geometry file: a 158 line input string
#   Ligand name: 1-[2-fluoranyl-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(c1ccc(NC(=O)Nc2cc(ccc2F)C(F)(F)F)cc1)c3ccnc(Nc4cccc(c4)[S](N)(=O)=O)n3
#
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
 LN4  LN4  1-[2-fluoranyl-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]urea  ligand  61  40  .  2022-03-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LN4
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
 LN4  C12  C  CR16  0  -0.343  -14.3078   -8.1786  59.9231
 LN4  C13  C  CR6   0   0.377  -15.4447   -8.9755  59.7733
 LN4  C02  C  CR16  0  -0.314  -18.8334  -10.3644  55.7538
 LN4  C03  C  CR6   0   0.215  -17.6665  -11.0889  55.9790
 LN4  C04  C  CR6   0   0.512  -17.5494  -12.3334  55.3706
 LN4  C05  C  CR16  0  -0.402  -18.5348  -12.8604  54.5620
 LN4  C06  C  CR16  0  -0.266  -19.6971  -12.1379  54.3622
 LN4  C07  C  CR6   0  -0.206  -19.8431  -10.8923  54.9638
 LN4  C09  C  C     0   0.724  -16.7843  -10.0243  57.9856
 LN4  C14  C  CR16  0  -0.304  -16.3329   -9.0914  60.8434
 LN4  C15  C  CR16  0  -0.255  -16.0927   -8.3945  62.0179
 LN4  C16  C  CR6   0   0.226  -14.9675   -7.5954  62.1607
 LN4  C17  C  CR16  0  -0.244  -14.0672   -7.5041  61.1062
 LN4  C19  C  CH3   0  -0.538  -14.1686   -7.6255  64.4978
 LN4  C20  C  CR6   0   0.577  -14.8954   -5.5573  63.4347
 LN4  C22  C  CR6   0   0.596  -14.6677   -3.6442  64.6450
 LN4  C24  C  CR16  0  -0.032  -15.5758   -3.4572  62.6005
 LN4  C25  C  CR16  0  -0.437  -15.4656   -4.8093  62.3846
 LN4  C27  C  CR6   0   0.386  -13.7105   -3.4556  66.9575
 LN4  C28  C  CR16  0  -0.336  -13.4842   -2.5058  67.9637
 LN4  C29  C  CR16  0  -0.234  -12.9074   -2.8612  69.1671
 LN4  C30  C  CR16  0  -0.268  -12.5369   -4.1758  69.4171
 LN4  C31  C  CR6   0  -0.193  -12.7673   -5.1073  68.4181
 LN4  C32  C  CR16  0  -0.317  -13.3401   -4.7808  67.1971
 LN4  C37  C  CT    0   1.054  -21.0876  -10.1062  54.6958
 LN4  F01  F  F     0  -0.299  -16.4296  -13.0356  55.5758
 LN4  F38  F  F     0  -0.314  -21.1203   -9.6518  53.4336
 LN4  F39  F  F     0  -0.301  -21.2083   -9.0426  55.4948
 LN4  F40  F  F     0  -0.311  -22.1903  -10.8492  54.8595
 LN4  N08  N  NH1   0  -0.781  -16.6132  -10.5996  56.7517
 LN4  N10  N  NH1   0  -0.784  -15.6021   -9.6465  58.5589
 LN4  N18  N  NT    0  -0.558  -14.7320   -6.8971  63.3731
 LN4  N21  N  N     0  -0.539  -14.5026   -4.9541  64.5585
 LN4  N23  N  N     0  -0.493  -15.1853   -2.8437  63.7155
 LN4  N26  N  NH1   0  -0.774  -14.2813   -2.9947  65.7857
 LN4  N34  N  NC2   0  -0.880  -13.6684   -7.5111  69.4191
 LN4  O11  O  O     0  -0.489  -17.8756   -9.8710  58.4997
 LN4  O35  O  OS    0  -0.652  -12.1649   -7.4759  67.4468
 LN4  O36  O  OS    0  -0.658  -11.2992   -6.8376  69.7230
 LN4  S33  S  S     0   1.362  -12.3542   -6.8085  68.7240
 LN4  H1   H  HCR6  0   0.275  -13.6041   -8.0833  59.1049
 LN4  H2   H  HCR6  0   0.289  -18.9331   -9.3829  56.1921
 LN4  H3   H  HCR6  0   0.296  -18.3981  -13.8322  54.1071
 LN4  H4   H  HCR6  0   0.286  -20.4740  -12.5564  53.7370
 LN4  H5   H  HCR6  0   0.276  -17.2082   -9.7170  60.7765
 LN4  H6   H  HCR6  0   0.267  -16.7958   -8.4812  62.8368
 LN4  H7   H  HCR6  0   0.270  -13.1801   -6.8904  61.2015
 LN4  H8   H  HCH3  0   0.244  -14.6790   -7.3699  65.4249
 LN4  H9   H  HCH3  0   0.259  -14.2962   -8.6898  64.3189
 LN4  H10  H  HCH3  0   0.245  -13.1039   -7.4199  64.6251
 LN4  H11  H  HCR6  0   0.268  -16.0064   -2.8244  61.8319
 LN4  H12  H  HCR6  0   0.275  -15.8095   -5.2555  61.4649
 LN4  H13  H  HCR6  0   0.281  -13.7622   -1.4727  67.7923
 LN4  H14  H  HCR6  0   0.273  -12.7408   -2.1027  69.9198
 LN4  H15  H  HCR6  0   0.280  -12.0820   -4.4513  70.3578
 LN4  H16  H  HCR6  0   0.336  -13.4916   -5.5276  66.4352
 LN4  H17  H  HNH1  0   0.415  -15.6800  -10.8362  56.4516
 LN4  H18  H  HNH1  0   0.415  -14.7734   -9.6855  57.9841
 LN4  H19  H  HNH1  0   0.409  -14.4596   -2.0022  65.7514
 LN4  H20  H  HNC2  0   0.417  -13.9202   -7.1085  70.3148
 LN4  H21  H  HNC2  0   0.414  -14.4737   -7.5721  68.8065

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
 LN4  F38  C37  single    1.342  0.020  1.342
 LN4  C05  C06  aromatic  1.383  0.020  1.383
 LN4  C05  C04  aromatic  1.379  0.020  1.379
 LN4  C06  C07  aromatic  1.391  0.020  1.391
 LN4  F01  C04  single    1.338  0.020  1.338
 LN4  C04  C03  aromatic  1.390  0.020  1.390
 LN4  C07  C37  single    1.496  0.020  1.496
 LN4  C07  C02  aromatic  1.387  0.020  1.387
 LN4  C37  F40  single    1.340  0.020  1.340
 LN4  C37  F39  single    1.336  0.020  1.336
 LN4  C03  C02  aromatic  1.392  0.020  1.392
 LN4  C03  N08  single    1.395  0.020  1.395
 LN4  N08  C09  single    1.372  0.020  1.372
 LN4  C09  N10  single    1.367  0.020  1.367
 LN4  C09  O11  double    1.216  0.020  1.216
 LN4  N10  C13  single    1.396  0.020  1.396
 LN4  C13  C12  aromatic  1.396  0.020  1.396
 LN4  C13  C14  aromatic  1.395  0.020  1.395
 LN4  C12  C17  aromatic  1.383  0.020  1.383
 LN4  C14  C15  aromatic  1.387  0.020  1.387
 LN4  C17  C16  aromatic  1.390  0.020  1.390
 LN4  C15  C16  aromatic  1.387  0.020  1.387
 LN4  C16  N18  single    1.419  0.020  1.419
 LN4  C25  C24  aromatic  1.374  0.020  1.374
 LN4  C25  C20  aromatic  1.410  0.020  1.410
 LN4  C24  N23  aromatic  1.331  0.020  1.331
 LN4  N18  C20  single    1.351  0.020  1.351
 LN4  N18  C19  single    1.454  0.020  1.454
 LN4  C20  N21  aromatic  1.335  0.020  1.335
 LN4  N23  C22  aromatic  1.331  0.020  1.331
 LN4  N21  C22  aromatic  1.323  0.020  1.323
 LN4  C22  N26  single    1.368  0.020  1.368
 LN4  N26  C27  single    1.383  0.020  1.383
 LN4  C27  C32  aromatic  1.397  0.020  1.397
 LN4  C27  C28  aromatic  1.402  0.020  1.402
 LN4  C32  C31  aromatic  1.388  0.020  1.388
 LN4  O35  S33  double    1.453  0.020  1.453
 LN4  C28  C29  aromatic  1.381  0.020  1.381
 LN4  C31  S33  single    1.777  0.020  1.777
 LN4  C31  C30  aromatic  1.385  0.020  1.385
 LN4  S33  O36  double    1.453  0.020  1.453
 LN4  S33  N34  single    1.644  0.020  1.644
 LN4  C29  C30  aromatic  1.389  0.020  1.389
 LN4  C12  H1   single    0.930  0.020  1.080
 LN4  C02  H2   single    0.930  0.020  1.080
 LN4  C05  H3   single    0.930  0.020  1.080
 LN4  C06  H4   single    0.930  0.020  1.080
 LN4  C14  H5   single    0.930  0.020  1.080
 LN4  C15  H6   single    0.930  0.020  1.080
 LN4  C17  H7   single    0.930  0.020  1.080
 LN4  C19  H8   single    0.970  0.020  1.090
 LN4  C19  H9   single    0.970  0.020  1.090
 LN4  C19  H10  single    0.970  0.020  1.090
 LN4  C24  H11  single    0.930  0.020  1.080
 LN4  C25  H12  single    0.930  0.020  1.080
 LN4  C28  H13  single    0.930  0.020  1.080
 LN4  C29  H14  single    0.930  0.020  1.080
 LN4  C30  H15  single    0.930  0.020  1.080
 LN4  C32  H16  single    0.930  0.020  1.080
 LN4  N08  H17  single    0.860  0.020  1.020
 LN4  N10  H18  single    0.860  0.020  1.020
 LN4  N26  H19  single    0.860  0.020  1.020
 LN4  N34  H20  single    0.890  0.020  1.040
 LN4  N34  H21  single    0.890  0.020  1.040

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
 LN4  H1   C12  C17  119.35  3.000
 LN4  H1   C12  C13  119.87  3.000
 LN4  C17  C12  C13  120.78  3.000
 LN4  N10  C13  C14  123.73  3.000
 LN4  C14  C13  C12  118.90  3.000
 LN4  N10  C13  C12  117.34  3.000
 LN4  H2   C02  C07  120.68  3.000
 LN4  H2   C02  C03  119.01  3.000
 LN4  C07  C02  C03  120.30  3.000
 LN4  N08  C03  C04  119.53  3.000
 LN4  N08  C03  C02  122.69  3.000
 LN4  C04  C03  C02  117.76  3.000
 LN4  F01  C04  C05  119.17  3.000
 LN4  F01  C04  C03  118.25  3.000
 LN4  C05  C04  C03  122.58  3.000
 LN4  H3   C05  C06  120.99  3.000
 LN4  H3   C05  C04  119.97  3.000
 LN4  C06  C05  C04  119.04  3.000
 LN4  H4   C06  C07  121.41  3.000
 LN4  H4   C06  C05  119.01  3.000
 LN4  C07  C06  C05  119.58  3.000
 LN4  C37  C07  C06  118.71  3.000
 LN4  C37  C07  C02  120.51  3.000
 LN4  C06  C07  C02  120.73  3.000
 LN4  O11  C09  N10  124.33  3.000
 LN4  O11  C09  N08  123.02  3.000
 LN4  N10  C09  N08  112.65  3.000
 LN4  H5   C14  C15  119.00  3.000
 LN4  H5   C14  C13  121.16  3.000
 LN4  C15  C14  C13  119.84  3.000
 LN4  H6   C15  C16  119.66  3.000
 LN4  H6   C15  C14  119.20  3.000
 LN4  C16  C15  C14  121.14  3.000
 LN4  N18  C16  C17  120.57  3.000
 LN4  N18  C16  C15  120.40  3.000
 LN4  C17  C16  C15  119.02  3.000
 LN4  H7   C17  C16  120.08  3.000
 LN4  H7   C17  C12  119.62  3.000
 LN4  C16  C17  C12  120.30  3.000
 LN4  H10  C19  H9   108.55  3.000
 LN4  H10  C19  H8   108.28  3.000
 LN4  H9   C19  H8   108.37  3.000
 LN4  H10  C19  N18  111.95  3.000
 LN4  H9   C19  N18  108.53  3.000
 LN4  H8   C19  N18  111.07  3.000
 LN4  N21  C20  N18  116.81  3.000
 LN4  N21  C20  C25  120.42  3.000
 LN4  N18  C20  C25  122.76  3.000
 LN4  N26  C22  N23  113.97  3.000
 LN4  N26  C22  N21  119.29  3.000
 LN4  N23  C22  N21  126.73  3.000
 LN4  H11  C24  N23  116.17  3.000
 LN4  H11  C24  C25  119.65  3.000
 LN4  N23  C24  C25  124.18  3.000
 LN4  H12  C25  C24  121.04  3.000
 LN4  H12  C25  C20  123.00  3.000
 LN4  C24  C25  C20  115.95  3.000
 LN4  N26  C27  C32  124.83  3.000
 LN4  C32  C27  C28  118.48  3.000
 LN4  N26  C27  C28  116.68  3.000
 LN4  H13  C28  C29  119.37  3.000
 LN4  H13  C28  C27  119.41  3.000
 LN4  C29  C28  C27  121.23  3.000
 LN4  H14  C29  C30  119.84  3.000
 LN4  H14  C29  C28  119.36  3.000
 LN4  C30  C29  C28  120.80  3.000
 LN4  H15  C30  C31  121.77  3.000
 LN4  H15  C30  C29  120.69  3.000
 LN4  C31  C30  C29  117.54  3.000
 LN4  S33  C31  C32  118.20  3.000
 LN4  S33  C31  C30  118.75  3.000
 LN4  C32  C31  C30  123.03  3.000
 LN4  H16  C32  C31  121.14  3.000
 LN4  H16  C32  C27  119.93  3.000
 LN4  C31  C32  C27  118.92  3.000
 LN4  F40  C37  F39  107.11  3.000
 LN4  F39  C37  F38  106.90  3.000
 LN4  F40  C37  F38  106.42  3.000
 LN4  F39  C37  C07  112.73  3.000
 LN4  F40  C37  C07  111.80  3.000
 LN4  F38  C37  C07  111.51  3.000
 LN4  H17  N08  C09  118.78  3.000
 LN4  H17  N08  C03  116.85  3.000
 LN4  C09  N08  C03  123.43  3.000
 LN4  H18  N10  C09  117.42  3.000
 LN4  H18  N10  C13  114.92  3.000
 LN4  C09  N10  C13  126.51  3.000
 LN4  C20  N18  C19  120.56  3.000
 LN4  C19  N18  C16  118.62  3.000
 LN4  C20  N18  C16  120.45  3.000
 LN4  C22  N21  C20  117.77  3.000
 LN4  C24  N23  C22  114.94  3.000
 LN4  H19  N26  C27  115.45  3.000
 LN4  H19  N26  C22  112.88  3.000
 LN4  C27  N26  C22  131.67  3.000
 LN4  H21  N34  H20  111.13  3.000
 LN4  H21  N34  S33  113.90  3.000
 LN4  H20  N34  S33  113.73  3.000
 LN4  O36  S33  O35  120.02  3.000
 LN4  O36  S33  N34  106.32  3.000
 LN4  O35  S33  N34  106.22  3.000
 LN4  N34  S33  C31  107.22  3.000
 LN4  O36  S33  C31  107.84  3.000
 LN4  O35  S33  C31  108.58  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
 LN4  CONST_01  C15  C14  C13  C12     0.00   0.0  0
 LN4  CONST_02  C15  C16  C17  C12     0.00   0.0  0
 LN4  CONST_03  C16  C17  C12  C13     0.00   0.0  0
 LN4  CONST_04  C16  C15  C14  C13     0.00   0.0  0
 LN4  CONST_05  C05  C06  C07  C02     0.00   0.0  0
 LN4  CONST_06  C05  C04  C03  C02     0.00   0.0  0
 LN4  CONST_07  C06  C05  C04  C03     0.00   0.0  0
 LN4  CONST_08  C06  C07  C02  C03     0.00   0.0  0
 LN4  CONST_09  C07  C06  C05  C04     0.00   0.0  0
 LN4  CONST_10  C07  C02  C03  C04     0.00   0.0  0
 LN4  CONST_11  C17  C12  C13  C14     0.00   0.0  0
 LN4  CONST_12  C17  C16  C15  C14     0.00   0.0  0
 LN4  CONST_13  N23  C24  C25  C20     0.00   0.0  0
 LN4  CONST_14  N23  C22  N21  C20     0.00   0.0  0
 LN4  CONST_15  C25  C24  N23  C22     0.00   0.0  0
 LN4  CONST_16  C25  C20  N21  C22     0.00   0.0  0
 LN4  CONST_17  N21  C20  C25  C24     0.00   0.0  0
 LN4  CONST_18  N21  C22  N23  C24     0.00   0.0  0
 LN4  CONST_19  C30  C31  C32  C27     0.00   0.0  0
 LN4  CONST_20  C30  C29  C28  C27     0.00   0.0  0
 LN4  CONST_21  C31  C32  C27  C28     0.00   0.0  0
 LN4  CONST_22  C31  C30  C29  C28     0.00   0.0  0
 LN4  CONST_23  C32  C27  C28  C29     0.00   0.0  0
 LN4  CONST_24  C32  C31  C30  C29     0.00   0.0  0
 LN4  CONST_25  N18  C16  C17  C12   180.00   0.0  0
 LN4  CONST_26  F01  C04  C03  C02   180.00   0.0  0
 LN4  CONST_27  C37  C07  C02  C03   180.00   0.0  0
 LN4  CONST_28  C37  C07  C06  C05   180.00   0.0  0
 LN4  CONST_29  N08  C03  C04  C05   180.00   0.0  0
 LN4  CONST_30  F01  C04  C05  C06   180.00   0.0  0
 LN4  CONST_31  N08  C03  C02  C07   180.00   0.0  0
 LN4  CONST_32  N18  C16  C15  C14   180.00   0.0  0
 LN4  CONST_33  N10  C13  C14  C15   180.00   0.0  0
 LN4  CONST_34  N10  C13  C12  C17   180.00   0.0  0
 LN4  CONST_35  N26  C22  N21  C20   180.00   0.0  0
 LN4  CONST_36  N18  C20  N21  C22   180.00   0.0  0
 LN4  CONST_37  N18  C20  C25  C24   180.00   0.0  0
 LN4  CONST_38  N26  C22  N23  C24   180.00   0.0  0
 LN4  CONST_39  S33  C31  C32  C27   180.00   0.0  0
 LN4  CONST_40  N26  C27  C28  C29   180.00   0.0  0
 LN4  CONST_41  S33  C31  C30  C29   180.00   0.0  0
 LN4  CONST_42  N26  C27  C32  C31   180.00   0.0  0
 LN4  CONST_43  H5   C14  C13  C12   180.00   0.0  0
 LN4  CONST_44  H7   C17  C12  C13   180.00   0.0  0
 LN4  CONST_45  H6   C15  C14  C13   180.00   0.0  0
 LN4  CONST_46  H4   C06  C07  C02   180.00   0.0  0
 LN4  CONST_47  H3   C05  C04  C03   180.00   0.0  0
 LN4  CONST_48  H2   C02  C03  C04   180.00   0.0  0
 LN4  CONST_49  H1   C12  C13  C14   180.00   0.0  0
 LN4  CONST_50  H11  C24  C25  C20   180.00   0.0  0
 LN4  CONST_51  H14  C29  C28  C27   180.00   0.0  0
 LN4  CONST_52  H16  C32  C27  C28   180.00   0.0  0
 LN4  CONST_53  H15  C30  C29  C28   180.00   0.0  0
 LN4  CONST_54  H13  C28  C29  C30   180.00   0.0  0
 LN4  CONST_55  H12  C25  C20  N21   180.00   0.0  0
 LN4  CONST_60  H18  N10  C13  C12     0.00   0.0  0
 LN4  CONST_62  O11  C09  N10  C13     0.00   0.0  0
 LN4  CONST_63  O11  C09  N08  C03     0.00   0.0  0
 LN4  CONST_64  N08  C09  N10  C13   180.00   0.0  0
 LN4  CONST_65  N10  C09  N08  C03   180.00   0.0  0
 LN4  Var_01    C20  N18  C16  C15  -107.31  30.0  2
 LN4  Var_02    C25  C20  N18  C16     8.56  30.0  2
 LN4  Var_03    C32  C27  N26  C22     2.91  30.0  2
 LN4  Var_04    N23  C22  N26  C27  -179.91  30.0  1
 LN4  Var_05    F38  C37  C07  C02   107.32  30.0  2
 LN4  Var_06    O35  S33  C31  C30  -157.47  30.0  2
 LN4  Var_07    H8   C19  N18  C16  -136.40  30.0  3
 LN4  Var_08    H20  N34  S33  C31   -62.42  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
 LN4  plan-1  C12  0.020
 LN4  plan-1  C13  0.020
 LN4  plan-1  C14  0.020
 LN4  plan-1  C15  0.020
 LN4  plan-1  C16  0.020
 LN4  plan-1  C17  0.020
 LN4  plan-1  N10  0.020
 LN4  plan-1  N18  0.020
 LN4  plan-1  H1   0.020
 LN4  plan-1  H5   0.020
 LN4  plan-1  H6   0.020
 LN4  plan-1  H7   0.020
 LN4  plan-2  C02  0.020
 LN4  plan-2  C03  0.020
 LN4  plan-2  C04  0.020
 LN4  plan-2  C05  0.020
 LN4  plan-2  C06  0.020
 LN4  plan-2  C07  0.020
 LN4  plan-2  C37  0.020
 LN4  plan-2  F01  0.020
 LN4  plan-2  N08  0.020
 LN4  plan-2  H2   0.020
 LN4  plan-2  H3   0.020
 LN4  plan-2  H4   0.020
 LN4  plan-3  C20  0.020
 LN4  plan-3  C22  0.020
 LN4  plan-3  C24  0.020
 LN4  plan-3  C25  0.020
 LN4  plan-3  N18  0.020
 LN4  plan-3  N21  0.020
 LN4  plan-3  N23  0.020
 LN4  plan-3  N26  0.020
 LN4  plan-3  H11  0.020
 LN4  plan-3  H12  0.020
 LN4  plan-4  C27  0.020
 LN4  plan-4  C28  0.020
 LN4  plan-4  C29  0.020
 LN4  plan-4  C30  0.020
 LN4  plan-4  C31  0.020
 LN4  plan-4  C32  0.020
 LN4  plan-4  N26  0.020
 LN4  plan-4  S33  0.020
 LN4  plan-4  H13  0.020
 LN4  plan-4  H14  0.020
 LN4  plan-4  H15  0.020
 LN4  plan-4  H16  0.020
 LN4  plan-5  C13  0.020
 LN4  plan-5  C03  0.020
 LN4  plan-5  C09  0.020
 LN4  plan-5  N08  0.020
 LN4  plan-5  N10  0.020
 LN4  plan-5  O11  0.020
 LN4  plan-5  H17  0.020
 LN4  plan-5  H18  0.020

