# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 15 13:27:37 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: 6-[(5-fluoro-4-methylpyridin-2-yl)amino]-4-[(2-methoxy-3-{[(pyridin-2-yl)methyl]carbamoyl}phenyl)amino]-N-methylpyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc3cccc(C(=O)NCc4ccccn4)c3OC
#
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
 LB4  LB4  6-[(5-fluoro-4-methylpyridin-2-yl)amino]-4-[(2-methoxy-3-{[(pyridin-2-yl)methyl]carbamoyl}phenyl)amino]-N-methylpyridine-3-carboxamide  ligand  64  38  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LB4
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
 LB4  C13  C  CR16  0  -0.400    6.6391  -0.2821  -0.4203
 LB4  C18  C  C     0   0.506    0.8912   3.0646  -0.5298
 LB4  C17  C  CH3   0  -0.719    8.8301   0.3244  -1.5091
 LB4  C16  C  CR16  0  -0.200    7.6653  -2.5701   0.6233
 LB4  C15  C  CR6   0   0.401    8.4681  -1.7491  -0.1350
 LB4  C19  C  CH3   0  -0.515    0.7400   5.4921  -0.6987
 LB4  C20  C  CR6   0   0.280   -0.9659   0.2328   0.2789
 LB4  C21  C  CR16  0  -0.281   -0.8614  -0.0224  -1.0874
 LB4  C22  C  CR16  0  -0.265   -1.9555  -0.4729  -1.8065
 LB4  C23  C  CR16  0  -0.297   -3.1757  -0.6794  -1.1819
 LB4  C24  C  CR6   0  -0.145   -3.2956  -0.4330   0.1830
 LB4  C11  C  CR6   0   0.394    1.3942   0.8048   0.5301
 LB4  C12  C  CR6   0   0.468    5.8815  -1.1665   0.3553
 LB4  C27  C  C     0   0.502   -4.6453  -0.5484   0.8191
 LB4  C1   C  CR6   0   0.234   -7.5291  -1.3657  -0.0683
 LB4  C2   C  CR16  0  -0.330   -8.8909  -1.2501   0.2002
 LB4  N1   N  N     0  -0.412   -6.9983  -0.9892  -1.2221
 LB4  C3   C  CH2   0  -0.348   -6.6105  -1.9656   0.9755
 LB4  C4   C  CR16  0  -0.151   -9.7220  -0.7276  -0.7746
 LB4  C5   C  CR16  0  -0.078   -7.8011  -0.4827  -2.1533
 LB4  N2   N  NH1   0  -0.609   -5.2173  -1.7594   0.6987
 LB4  C6   C  CR16  0  -0.330   -9.1670  -0.3322  -1.9848
 LB4  C7   C  CR6   0  -0.192    1.7972   1.9190  -0.2330
 LB4  C8   C  CR16  0  -0.061    3.1124   1.9313  -0.6687
 LB4  N3   N  N     0  -0.479    4.0148   0.9967  -0.4014
 LB4  C9   C  CR6   0   0.587    3.6450  -0.0250   0.3572
 LB4  C10  C  CR16  0  -0.471    2.3307  -0.1595   0.8339
 LB4  N4   N  NH1   0  -0.756    4.5467  -0.9974   0.6838
 LB4  C14  C  CR6   0   0.023    7.9702  -0.5739  -0.6784
 LB4  N5   N  N     0  -0.452    6.3948  -2.2826   0.8629
 LB4  F1   F  F     0  -0.306    9.7496  -2.0909  -0.3507
 LB4  N6   N  NH1   0  -0.626    1.4670   4.2752  -0.4254
 LB4  O1   O  O     0  -0.472   -0.2778   2.9219  -0.8551
 LB4  C25  C  CR6   0   0.260   -2.1984   0.0163   0.9106
 LB4  O2   O  O2    0  -0.485   -2.2767   0.2476   2.2507
 LB4  C26  C  CH3   0  -0.418   -2.3602  -0.9199   3.0609
 LB4  O3   O  O     0  -0.469   -5.1807   0.3920   1.3837
 LB4  H11  H  HCR6  0   0.299    6.1955   0.6163  -0.8171
 LB4  H13  H  HCH3  0   0.262    9.1421  -0.1747  -2.4273
 LB4  H15  H  HCH3  0   0.257    8.2935   1.2294  -1.7842
 LB4  H14  H  HCH3  0   0.259    9.7353   0.6148  -0.9757
 LB4  H12  H  HCR6  0   0.281    8.0593  -3.4867   1.0488
 LB4  H17  H  HCH3  0   0.241    0.2944   5.4692  -1.6923
 LB4  H18  H  HCH3  0   0.236   -0.0550   5.6683   0.0282
 LB4  H19  H  HCH3  0   0.251    1.4359   6.3250  -0.6549
 LB4  H21  H  HCR6  0   0.264    0.0826   0.1241  -1.5943
 LB4  H22  H  HCR6  0   0.257   -1.8521  -0.6592  -2.8673
 LB4  H23  H  HCR6  0   0.263   -4.0402  -1.0039  -1.7478
 LB4  H1   H  HCR6  0   0.266   -9.2857  -1.5650   1.1580
 LB4  H3   H  HCH2  0   0.267   -6.8624  -1.5640   1.9579
 LB4  H2   H  HCH2  0   0.286   -6.7845  -3.0414   1.0299
 LB4  H4   H  HCR6  0   0.273  -10.7841  -0.6257  -0.5936
 LB4  H5   H  HCR6  0   0.261   -7.3290  -0.1815  -3.0820
 LB4  H6   H  HNH1  0   0.408   -4.7394  -2.4599   0.1560
 LB4  H7   H  HCR6  0   0.269   -9.7740   0.0839  -2.7770
 LB4  H8   H  HCR6  0   0.273    3.4661   2.7519  -1.2839
 LB4  H9   H  HCR6  0   0.286    2.0488  -1.0202   1.4279
 LB4  H10  H  HNH1  0   0.410    4.1926  -1.7507   1.2550
 LB4  H16  H  HNH1  0   0.407    2.3777   4.3549  -0.0057
 LB4  H20  H  HNH1  0   0.391    0.0830   0.3594   2.0034
 LB4  H24  H  HCH3  0   0.226   -1.5036  -1.5805   2.9025
 LB4  H25  H  HCH3  0   0.248   -2.3635  -0.5883   4.0968
 LB4  H26  H  HCH3  0   0.226   -3.2735  -1.4890   2.8748
 LB4  N7   N  NH1   0  -0.758    0.0980   0.6906   1.0501

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
 LB4  C6   C4   aromatic  1.389  0.020  1.389
 LB4  C6   C5   aromatic  1.384  0.020  1.384
 LB4  C4   C2   aromatic  1.383  0.020  1.383
 LB4  C5   N1   aromatic  1.330  0.020  1.330
 LB4  C2   C1   aromatic  1.393  0.020  1.393
 LB4  N1   C1   aromatic  1.325  0.020  1.325
 LB4  C1   C3   single    1.514  0.020  1.514
 LB4  O3   C27  double    1.221  0.020  1.221
 LB4  C3   N2   single    1.435  0.020  1.435
 LB4  C27  N2   single    1.345  0.020  1.345
 LB4  C27  C24  single    1.497  0.020  1.497
 LB4  C26  O2   single    1.423  0.020  1.423
 LB4  C24  C23  aromatic  1.392  0.020  1.392
 LB4  C24  C25  aromatic  1.391  0.020  1.391
 LB4  C23  C22  aromatic  1.386  0.020  1.386
 LB4  O2   C25  single    1.362  0.020  1.362
 LB4  C25  C20  aromatic  1.402  0.020  1.402
 LB4  C22  C21  aromatic  1.385  0.020  1.385
 LB4  C20  C21  aromatic  1.394  0.020  1.394
 LB4  C20  N7   single    1.391  0.020  1.391
 LB4  O1   C18  double    1.222  0.020  1.222
 LB4  N7   C11  single    1.401  0.020  1.401
 LB4  C11  C10  aromatic  1.378  0.020  1.378
 LB4  C11  C7   aromatic  1.409  0.020  1.409
 LB4  C18  C7   single    1.490  0.020  1.490
 LB4  C18  N6   single    1.345  0.020  1.345
 LB4  C16  N5   aromatic  1.324  0.020  1.324
 LB4  C16  C15  aromatic  1.376  0.020  1.376
 LB4  F1   C15  single    1.344  0.020  1.344
 LB4  C10  C9   aromatic  1.404  0.020  1.404
 LB4  C7   C8   aromatic  1.386  0.020  1.386
 LB4  N5   C12  aromatic  1.329  0.020  1.329
 LB4  C15  C14  aromatic  1.387  0.020  1.387
 LB4  N6   C19  single    1.444  0.020  1.444
 LB4  C9   N4   single    1.366  0.020  1.366
 LB4  C9   N3   aromatic  1.325  0.020  1.325
 LB4  C14  C17  single    1.495  0.020  1.495
 LB4  C14  C13  aromatic  1.387  0.020  1.387
 LB4  C12  N4   single    1.385  0.020  1.385
 LB4  C12  C13  aromatic  1.399  0.020  1.399
 LB4  C8   N3   aromatic  1.326  0.020  1.326
 LB4  C13  H11  single    0.930  0.020  1.080
 LB4  C17  H13  single    0.970  0.020  1.090
 LB4  C17  H15  single    0.970  0.020  1.090
 LB4  C17  H14  single    0.970  0.020  1.090
 LB4  C16  H12  single    0.930  0.020  1.080
 LB4  C19  H17  single    0.970  0.020  1.090
 LB4  C19  H18  single    0.970  0.020  1.090
 LB4  C19  H19  single    0.970  0.020  1.090
 LB4  C21  H21  single    0.930  0.020  1.080
 LB4  C22  H22  single    0.930  0.020  1.080
 LB4  C23  H23  single    0.930  0.020  1.080
 LB4  C2   H1   single    0.930  0.020  1.080
 LB4  C3   H3   single    0.970  0.020  1.090
 LB4  C3   H2   single    0.970  0.020  1.090
 LB4  C4   H4   single    0.930  0.020  1.080
 LB4  C5   H5   single    0.930  0.020  1.080
 LB4  N2   H6   single    0.860  0.020  1.020
 LB4  C6   H7   single    0.930  0.020  1.080
 LB4  C8   H8   single    0.930  0.020  1.080
 LB4  C10  H9   single    0.930  0.020  1.080
 LB4  N4   H10  single    0.860  0.020  1.020
 LB4  N6   H16  single    0.860  0.020  1.020
 LB4  N7   H20  single    0.890  0.020  1.040
 LB4  C26  H24  single    0.970  0.020  1.090
 LB4  C26  H25  single    0.970  0.020  1.090
 LB4  C26  H26  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
 LB4  H11  C13  C14  120.13  3.000
 LB4  H11  C13  C12  120.55  3.000
 LB4  C14  C13  C12  119.33  3.000
 LB4  O1   C18  N6   122.38  3.000
 LB4  N6   C18  C7   114.60  3.000
 LB4  O1   C18  C7   123.01  3.000
 LB4  H14  C17  H15  108.17  3.000
 LB4  H14  C17  H13  107.23  3.000
 LB4  H15  C17  H13  108.00  3.000
 LB4  H14  C17  C14  111.46  3.000
 LB4  H15  C17  C14  110.90  3.000
 LB4  H13  C17  C14  110.93  3.000
 LB4  H12  C16  N5   117.44  3.000
 LB4  H12  C16  C15  120.56  3.000
 LB4  N5   C16  C15  121.99  3.000
 LB4  F1   C15  C14  119.66  3.000
 LB4  C14  C15  C16  120.79  3.000
 LB4  F1   C15  C16  119.55  3.000
 LB4  H19  C19  H18  108.42  3.000
 LB4  H19  C19  H17  108.36  3.000
 LB4  H18  C19  H17  108.23  3.000
 LB4  H19  C19  N6   108.43  3.000
 LB4  H18  C19  N6   112.14  3.000
 LB4  H17  C19  N6   111.16  3.000
 LB4  C25  C20  N7   118.25  3.000
 LB4  N7   C20  C21  123.11  3.000
 LB4  C25  C20  C21  118.64  3.000
 LB4  H21  C21  C22  119.37  3.000
 LB4  H21  C21  C20  120.00  3.000
 LB4  C22  C21  C20  120.63  3.000
 LB4  H22  C22  C23  120.02  3.000
 LB4  H22  C22  C21  119.32  3.000
 LB4  C23  C22  C21  120.66  3.000
 LB4  H23  C23  C24  119.78  3.000
 LB4  H23  C23  C22  120.78  3.000
 LB4  C24  C23  C22  119.42  3.000
 LB4  C25  C24  C27  120.93  3.000
 LB4  C25  C24  C23  120.14  3.000
 LB4  C27  C24  C23  118.74  3.000
 LB4  N7   C11  C10  119.33  3.000
 LB4  C10  C11  C7   118.57  3.000
 LB4  N7   C11  C7   122.00  3.000
 LB4  N5   C12  N4   112.59  3.000
 LB4  N4   C12  C13  125.18  3.000
 LB4  N5   C12  C13  122.23  3.000
 LB4  O3   C27  N2   123.27  3.000
 LB4  N2   C27  C24  114.52  3.000
 LB4  O3   C27  C24  122.20  3.000
 LB4  C3   C1   N1   118.03  3.000
 LB4  C3   C1   C2   119.55  3.000
 LB4  N1   C1   C2   122.41  3.000
 LB4  H1   C2   C4   120.94  3.000
 LB4  H1   C2   C1   120.19  3.000
 LB4  C4   C2   C1   118.88  3.000
 LB4  C5   N1   C1   118.45  3.000
 LB4  H2   C3   H3   106.34  3.000
 LB4  H2   C3   N2   107.82  3.000
 LB4  H3   C3   N2   110.18  3.000
 LB4  H2   C3   C1   109.16  3.000
 LB4  H3   C3   C1   109.56  3.000
 LB4  N2   C3   C1   113.51  3.000
 LB4  H4   C4   C6   120.74  3.000
 LB4  H4   C4   C2   120.48  3.000
 LB4  C6   C4   C2   118.78  3.000
 LB4  H5   C5   C6   120.23  3.000
 LB4  H5   C5   N1   116.27  3.000
 LB4  C6   C5   N1   123.50  3.000
 LB4  H6   N2   C3   117.69  3.000
 LB4  H6   N2   C27  118.23  3.000
 LB4  C3   N2   C27  121.67  3.000
 LB4  H7   C6   C5   120.44  3.000
 LB4  H7   C6   C4   121.57  3.000
 LB4  C5   C6   C4   117.99  3.000
 LB4  C8   C7   C11  116.66  3.000
 LB4  C8   C7   C18  120.51  3.000
 LB4  C11  C7   C18  122.80  3.000
 LB4  H8   C8   N3   115.18  3.000
 LB4  H8   C8   C7   119.63  3.000
 LB4  N3   C8   C7   125.19  3.000
 LB4  C9   N3   C8   117.95  3.000
 LB4  N4   C9   C10  117.93  3.000
 LB4  N4   C9   N3   120.10  3.000
 LB4  C10  C9   N3   121.96  3.000
 LB4  H9   C10  C9   120.39  3.000
 LB4  H9   C10  C11  120.00  3.000
 LB4  C9   C10  C11  119.60  3.000
 LB4  H10  N4   C9   115.78  3.000
 LB4  H10  N4   C12  112.41  3.000
 LB4  C9   N4   C12  131.80  3.000
 LB4  C15  C14  C17  121.34  3.000
 LB4  C17  C14  C13  121.93  3.000
 LB4  C15  C14  C13  116.73  3.000
 LB4  C12  N5   C16  118.92  3.000
 LB4  H16  N6   C19  117.91  3.000
 LB4  H16  N6   C18  119.43  3.000
 LB4  C19  N6   C18  121.92  3.000
 LB4  O2   C25  C24  121.61  3.000
 LB4  O2   C25  C20  117.88  3.000
 LB4  C24  C25  C20  120.51  3.000
 LB4  C26  O2   C25  115.09  3.000
 LB4  H26  C26  H25  108.58  3.000
 LB4  H26  C26  H24  108.40  3.000
 LB4  H25  C26  H24  108.94  3.000
 LB4  H26  C26  O2   112.30  3.000
 LB4  H25  C26  O2   106.99  3.000
 LB4  H24  C26  O2   111.54  3.000
 LB4  H20  N7   C11  113.01  3.000
 LB4  H20  N7   C20  113.84  3.000
 LB4  C11  N7   C20  121.90  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
 LB4  CONST_01  C16  C15  C14  C13     0.00   0.0  0
 LB4  CONST_02  C16  N5   C12  C13     0.00   0.0  0
 LB4  CONST_03  C12  N5   C16  C15     0.00   0.0  0
 LB4  CONST_04  C12  C13  C14  C15     0.00   0.0  0
 LB4  CONST_05  C23  C24  C25  C20     0.00   0.0  0
 LB4  CONST_06  C23  C22  C21  C20     0.00   0.0  0
 LB4  CONST_07  C24  C23  C22  C21     0.00   0.0  0
 LB4  CONST_08  C24  C25  C20  C21     0.00   0.0  0
 LB4  CONST_09  C25  C24  C23  C22     0.00   0.0  0
 LB4  CONST_10  C25  C20  C21  C22     0.00   0.0  0
 LB4  CONST_11  N3   C9   C10  C11     0.00   0.0  0
 LB4  CONST_12  N3   C8   C7   C11     0.00   0.0  0
 LB4  CONST_13  C6   C4   C2   C1      0.00   0.0  0
 LB4  CONST_14  C6   C5   N1   C1      0.00   0.0  0
 LB4  CONST_15  C5   C6   C4   C2      0.00   0.0  0
 LB4  CONST_16  C5   N1   C1   C2      0.00   0.0  0
 LB4  CONST_17  C4   C6   C5   N1      0.00   0.0  0
 LB4  CONST_18  C4   C2   C1   N1      0.00   0.0  0
 LB4  CONST_19  C9   C10  C11  C7      0.00   0.0  0
 LB4  CONST_20  C9   N3   C8   C7      0.00   0.0  0
 LB4  CONST_21  C10  C11  C7   C8      0.00   0.0  0
 LB4  CONST_22  C10  C9   N3   C8      0.00   0.0  0
 LB4  CONST_23  N5   C16  C15  C14     0.00   0.0  0
 LB4  CONST_24  N5   C12  C13  C14     0.00   0.0  0
 LB4  CONST_25  F1   C15  C14  C13   180.00   0.0  0
 LB4  CONST_26  C10  C11  C7   C18   180.00   0.0  0
 LB4  CONST_27  N3   C8   C7   C18   180.00   0.0  0
 LB4  CONST_28  C16  C15  C14  C17   180.00   0.0  0
 LB4  CONST_29  C12  C13  C14  C17   180.00   0.0  0
 LB4  CONST_30  N4   C12  N5   C16   180.00   0.0  0
 LB4  CONST_31  C27  C24  C25  C20   180.00   0.0  0
 LB4  CONST_32  O2   C25  C20  C21   180.00   0.0  0
 LB4  CONST_33  C27  C24  C23  C22   180.00   0.0  0
 LB4  CONST_34  N7   C20  C21  C22   180.00   0.0  0
 LB4  CONST_35  O2   C25  C24  C23   180.00   0.0  0
 LB4  CONST_36  N7   C20  C25  C24   180.00   0.0  0
 LB4  CONST_37  N4   C9   C10  C11   180.00   0.0  0
 LB4  CONST_38  C4   C2   C1   C3    180.00   0.0  0
 LB4  CONST_39  C5   N1   C1   C3    180.00   0.0  0
 LB4  CONST_40  N7   C11  C7   C8    180.00   0.0  0
 LB4  CONST_41  N4   C9   N3   C8    180.00   0.0  0
 LB4  CONST_42  N7   C11  C10  C9    180.00   0.0  0
 LB4  CONST_43  C14  C13  C12  N4    180.00   0.0  0
 LB4  CONST_44  F1   C15  C16  N5    180.00   0.0  0
 LB4  CONST_45  H11  C13  C14  C15   180.00   0.0  0
 LB4  CONST_46  H22  C22  C21  C20   180.00   0.0  0
 LB4  CONST_47  H23  C23  C22  C21   180.00   0.0  0
 LB4  CONST_48  H21  C21  C22  C23   180.00   0.0  0
 LB4  CONST_49  H8   C8   C7   C11   180.00   0.0  0
 LB4  CONST_50  H12  C16  N5   C12   180.00   0.0  0
 LB4  CONST_51  H4   C4   C2   C1    180.00   0.0  0
 LB4  CONST_52  H5   C5   N1   C1    180.00   0.0  0
 LB4  CONST_53  H7   C6   C4   C2    180.00   0.0  0
 LB4  CONST_54  H1   C2   C1   N1    180.00   0.0  0
 LB4  CONST_55  H9   C10  C11  C7    180.00   0.0  0
 LB4  CONST_56  C7   C18  N6   C19   180.00   0.0  0
 LB4  CONST_57  C3   N2   C27  C24   180.00   0.0  0
 LB4  CONST_58  H6   N2   C27  C24     0.00   0.0  0
 LB4  CONST_59  H16  N6   C18  C7      0.00   0.0  0
 LB4  CONST_60  O1   C18  N6   C19     0.00   0.0  0
 LB4  CONST_61  O3   C27  N2   C3      0.00   0.0  0
 LB4  Var_01    C9   N4   C12  C13     1.53  30.0  2
 LB4  Var_02    C10  C11  N7   C20  -101.91  30.0  2
 LB4  Var_03    C11  N7   C20  C21    -6.37  30.0  2
 LB4  Var_04    C10  C9   N4   C12   178.53  30.0  2
 LB4  Var_05    O3   C27  C24  C23  -120.05  30.0  2
 LB4  Var_06    O1   C18  C7   C11   -42.83  30.0  2
 LB4  Var_07    N2   C3   C1   C2   -167.09  30.0  2
 LB4  Var_08    H13  C17  C14  C13  -115.29  30.0  2
 LB4  Var_09    C1   C3   N2   C27    71.59  30.0  1
 LB4  Var_10    H24  C26  O2   C25    58.05  30.0  3
 LB4  Var_11    H17  C19  N6   C18   -54.85  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
 LB4  plan-1  C13  0.020
 LB4  plan-1  C17  0.020
 LB4  plan-1  C16  0.020
 LB4  plan-1  C15  0.020
 LB4  plan-1  C12  0.020
 LB4  plan-1  N4   0.020
 LB4  plan-1  C14  0.020
 LB4  plan-1  N5   0.020
 LB4  plan-1  F1   0.020
 LB4  plan-1  H11  0.020
 LB4  plan-1  H12  0.020
 LB4  plan-2  C20  0.020
 LB4  plan-2  C21  0.020
 LB4  plan-2  C22  0.020
 LB4  plan-2  C23  0.020
 LB4  plan-2  C24  0.020
 LB4  plan-2  C27  0.020
 LB4  plan-2  C25  0.020
 LB4  plan-2  O2   0.020
 LB4  plan-2  H21  0.020
 LB4  plan-2  H22  0.020
 LB4  plan-2  H23  0.020
 LB4  plan-2  N7   0.020
 LB4  plan-3  C18  0.020
 LB4  plan-3  C11  0.020
 LB4  plan-3  C7   0.020
 LB4  plan-3  C8   0.020
 LB4  plan-3  N3   0.020
 LB4  plan-3  C9   0.020
 LB4  plan-3  C10  0.020
 LB4  plan-3  N4   0.020
 LB4  plan-3  H8   0.020
 LB4  plan-3  H9   0.020
 LB4  plan-3  N7   0.020
 LB4  plan-4  C1   0.020
 LB4  plan-4  C2   0.020
 LB4  plan-4  N1   0.020
 LB4  plan-4  C3   0.020
 LB4  plan-4  C4   0.020
 LB4  plan-4  C5   0.020
 LB4  plan-4  C6   0.020
 LB4  plan-4  H1   0.020
 LB4  plan-4  H4   0.020
 LB4  plan-4  H5   0.020
 LB4  plan-4  H7   0.020
 LB4  plan-5  C18  0.020
 LB4  plan-5  C19  0.020
 LB4  plan-5  C7   0.020
 LB4  plan-5  N6   0.020
 LB4  plan-5  O1   0.020
 LB4  plan-5  H16  0.020
 LB4  plan-6  C24  0.020
 LB4  plan-6  C27  0.020
 LB4  plan-6  C3   0.020
 LB4  plan-6  N2   0.020
 LB4  plan-6  O3   0.020
 LB4  plan-6  H6   0.020

