# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 23:05:06 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: N-[4-({3-[5-fluoro-2-(methylideneamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-2-(phenylamino)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cnc(N=C)nc1c2cccnc2Oc3ccc(NC(=O)c4ccccc4Nc5ccccc5)cc3
#
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
 LJF  LJF  N-[4-({3-[5-fluoro-2-(methylideneamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-2-(phenylamino)benzamide  ligand  59  38  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_LJF
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
 LJF  C10   C  C2    0  -0.260  -7.0091  -3.0277   2.1729
 LJF  N4    N  N     0  -0.369  -5.9356  -2.5201   1.7378
 LJF  C1    C  CR6   0   0.478  -6.0140  -1.4985   0.7904
 LJF  N1    N  N     0  -0.397  -5.0665  -0.5783   0.8815
 LJF  N2    N  N     0  -0.401  -6.9749  -1.5341  -0.1256
 LJF  C4    C  CR16  0  -0.140  -6.9935  -0.5560  -1.0147
 LJF  C3    C  CR6   0   0.428  -6.0563   0.4551  -0.9732
 LJF  F1    F  F     0  -0.282  -6.0767   1.4288  -1.8825
 LJF  C2    C  CR6   0   0.090  -5.0811   0.4230   0.0114
 LJF  C5    C  CR6   0  -0.111  -4.0554   1.4752   0.1242
 LJF  C6    C  CR16  0  -0.154  -4.3965   2.8057   0.3001
 LJF  C7    C  CR16  0  -0.341  -3.3986   3.7608   0.4514
 LJF  C8    C  CR16  0  -0.051  -2.0861   3.3334   0.4107
 LJF  N3    N  N     0  -0.423  -1.7377   2.0630   0.2215
 LJF  C9    C  CR6   0   0.498  -2.6865   1.1710   0.0804
 LJF  O1    O  O2    0  -0.513  -2.3573  -0.1120  -0.1479
 LJF  C11   C  CR6   0   0.358  -1.0228  -0.4557  -0.2089
 LJF  C16   C  CR16  0  -0.299  -0.3765  -0.8938   0.9331
 LJF  C15   C  CR16  0  -0.331   0.9495  -1.2800   0.8568
 LJF  C12   C  CR16  0  -0.303  -0.3611  -0.4263  -1.4221
 LJF  C13   C  CR16  0  -0.299   0.9662  -0.8197  -1.5026
 LJF  C14   C  CR6   0   0.388   1.6387  -1.2340  -0.3545
 LJF  N5    N  NH1   0  -0.724   2.9841  -1.6206  -0.3456
 LJF  C17   C  C     0   0.492   3.9765  -1.1323  -1.1346
 LJF  O2    O  O     0  -0.439   3.7939  -0.4313  -2.1107
 LJF  C18   C  CR6   0  -0.111   5.3487  -1.5581  -0.7184
 LJF  C23   C  CR16  0  -0.264   5.6494  -2.9161  -0.6681
 LJF  C22   C  CR16  0  -0.270   6.9466  -3.3587  -0.4595
 LJF  C21   C  CR16  0  -0.246   7.9575  -2.4218  -0.2909
 LJF  C20   C  CR16  0  -0.344   7.6682  -1.0681  -0.2958
 LJF  C19   C  CR6   0   0.334   6.3641  -0.6095  -0.5036
 LJF  N6    N  NH1   0  -0.793   6.1174   0.7501  -0.5133
 LJF  C24   C  CR6   0   0.322   5.0005   1.3750   0.0445
 LJF  C25   C  CR16  0  -0.323   4.5752   2.5992  -0.4717
 LJF  C26   C  CR16  0  -0.254   3.4660   3.2366   0.0616
 LJF  C27   C  CR16  0  -0.264   2.7483   2.6564   1.1001
 LJF  C28   C  CR16  0  -0.223   3.1809   1.4476   1.6265
 LJF  C29   C  CR16  0  -0.308   4.3088   0.8188   1.1208
 LJF  H10   H  H     0   0.243  -8.0049  -2.6939   1.8811
 LJF  H10A  H  H     0   0.259  -6.9479  -3.8421   2.8868
 LJF  H4    H  HCR6  0   0.304  -7.7602  -0.5740  -1.7814
 LJF  H6    H  HCR6  0   0.280  -5.4385   3.0957   0.3457
 LJF  H7    H  HCR6  0   0.276  -3.6371   4.8036   0.6016
 LJF  H8    H  HCR6  0   0.271  -1.2720   4.0382   0.5325
 LJF  H16   H  HCR6  0   0.271  -0.8986  -0.9288   1.8807
 LJF  H15   H  HCR6  0   0.273   1.4551  -1.6124   1.7552
 LJF  H12   H  HCR6  0   0.269  -0.8778  -0.1029  -2.3167
 LJF  H13   H  HCR6  0   0.274   1.4599  -0.8025  -2.4607
 LJF  HN5   H  HNH1  0   0.415   3.2840  -2.0996   0.4905
 LJF  H23   H  HCR6  0   0.266   4.8612  -3.6409  -0.8342
 LJF  H22   H  HCR6  0   0.257   7.1642  -4.4178  -0.4407
 LJF  H21   H  HCR6  0   0.261   8.9784  -2.7446  -0.1322
 LJF  H20   H  HCR6  0   0.266   8.4589  -0.3471  -0.1262
 LJF  HN6   H  HNH1  0   0.396   6.9128   1.3416  -0.6947
 LJF  H25   H  HCR6  0   0.257   5.1129   3.0443  -1.3004
 LJF  H26   H  HCR6  0   0.252   3.1502   4.1857  -0.3526
 LJF  H27   H  HCR6  0   0.243   1.8687   3.1446   1.4984
 LJF  H28   H  HCR6  0   0.248   2.6462   0.9927   2.4503
 LJF  H29   H  HCR6  0   0.268   4.6555  -0.1011   1.5752

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
 LJF  N4   C10   double    1.265  0.020  1.265
 LJF  C10  H10   single    0.930  0.020  1.080
 LJF  C10  H10A  single    0.930  0.020  1.080
 LJF  C1   N4    single    1.395  0.020  1.395
 LJF  N2   C1    aromatic  1.328  0.020  1.328
 LJF  C1   N1    aromatic  1.324  0.020  1.324
 LJF  C2   N1    aromatic  1.327  0.020  1.327
 LJF  C4   N2    aromatic  1.322  0.020  1.322
 LJF  C4   C3    aromatic  1.379  0.020  1.379
 LJF  C4   H4    single    0.930  0.020  1.080
 LJF  F1   C3    single    1.332  0.020  1.332
 LJF  C3   C2    aromatic  1.386  0.020  1.386
 LJF  C2   C5    single    1.474  0.020  1.474
 LJF  C9   C5    aromatic  1.403  0.020  1.403
 LJF  C5   C6    aromatic  1.385  0.020  1.385
 LJF  C6   C7    aromatic  1.390  0.020  1.390
 LJF  C6   H6    single    0.930  0.020  1.080
 LJF  C8   C7    aromatic  1.381  0.020  1.381
 LJF  C7   H7    single    0.930  0.020  1.080
 LJF  N3   C8    aromatic  1.331  0.020  1.331
 LJF  C8   H8    single    0.930  0.020  1.080
 LJF  C9   N3    aromatic  1.310  0.020  1.310
 LJF  O1   C9    single    1.344  0.020  1.344
 LJF  C11  O1    single    1.379  0.020  1.379
 LJF  C12  C11   aromatic  1.382  0.020  1.382
 LJF  C16  C11   aromatic  1.383  0.020  1.383
 LJF  C15  C16   aromatic  1.383  0.020  1.383
 LJF  C16  H16   single    0.930  0.020  1.080
 LJF  C14  C15   aromatic  1.394  0.020  1.394
 LJF  C15  H15   single    0.930  0.020  1.080
 LJF  C13  C12   aromatic  1.387  0.020  1.387
 LJF  C12  H12   single    0.930  0.020  1.080
 LJF  C14  C13   aromatic  1.394  0.020  1.394
 LJF  C13  H13   single    0.930  0.020  1.080
 LJF  N5   C14   single    1.400  0.020  1.400
 LJF  C17  N5    single    1.359  0.020  1.359
 LJF  N5   HN5   single    0.860  0.020  1.020
 LJF  C18  C17   single    1.496  0.020  1.496
 LJF  C17  O2    double    1.216  0.020  1.216
 LJF  C23  C18   aromatic  1.392  0.020  1.392
 LJF  C19  C18   aromatic  1.406  0.020  1.406
 LJF  C22  C23   aromatic  1.386  0.020  1.386
 LJF  C23  H23   single    0.930  0.020  1.080
 LJF  C21  C22   aromatic  1.389  0.020  1.389
 LJF  C22  H22   single    0.930  0.020  1.080
 LJF  C21  C20   aromatic  1.384  0.020  1.384
 LJF  C21  H21   single    0.930  0.020  1.080
 LJF  C20  C19   aromatic  1.398  0.020  1.398
 LJF  C20  H20   single    0.930  0.020  1.080
 LJF  C19  N6    single    1.382  0.020  1.382
 LJF  N6   C24   single    1.396  0.020  1.396
 LJF  N6   HN6   single    0.860  0.020  1.020
 LJF  C29  C24   aromatic  1.395  0.020  1.395
 LJF  C24  C25   aromatic  1.395  0.020  1.395
 LJF  C25  C26   aromatic  1.386  0.020  1.386
 LJF  C25  H25   single    0.930  0.020  1.080
 LJF  C27  C26   aromatic  1.389  0.020  1.389
 LJF  C26  H26   single    0.930  0.020  1.080
 LJF  C28  C27   aromatic  1.388  0.020  1.388
 LJF  C27  H27   single    0.930  0.020  1.080
 LJF  C29  C28   aromatic  1.387  0.020  1.387
 LJF  C28  H28   single    0.930  0.020  1.080
 LJF  C29  H29   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
 LJF  H10A  C10  H10  117.23  3.000
 LJF  H10A  C10  N4   118.68  3.000
 LJF  H10   C10  N4   124.08  3.000
 LJF  C1    N4   C10  118.67  3.000
 LJF  N2    C1   N1   125.72  3.000
 LJF  N1    C1   N4   114.96  3.000
 LJF  N2    C1   N4   119.29  3.000
 LJF  C2    N1   C1   118.14  3.000
 LJF  C4    N2   C1   117.02  3.000
 LJF  H4    C4   C3   120.91  3.000
 LJF  H4    C4   N2   118.25  3.000
 LJF  C3    C4   N2   120.84  3.000
 LJF  C2    C3   F1   120.83  3.000
 LJF  C2    C3   C4   118.84  3.000
 LJF  F1    C3   C4   120.32  3.000
 LJF  C5    C2   C3   121.83  3.000
 LJF  C5    C2   N1   118.75  3.000
 LJF  C3    C2   N1   119.42  3.000
 LJF  C9    C5   C6   116.91  3.000
 LJF  C6    C5   C2   121.62  3.000
 LJF  C9    C5   C2   121.46  3.000
 LJF  H6    C6   C7   120.17  3.000
 LJF  H6    C6   C5   119.99  3.000
 LJF  C7    C6   C5   119.82  3.000
 LJF  H7    C7   C8   120.85  3.000
 LJF  H7    C7   C6   121.34  3.000
 LJF  C8    C7   C6   117.81  3.000
 LJF  H8    C8   N3   116.11  3.000
 LJF  H8    C8   C7   120.63  3.000
 LJF  N3    C8   C7   123.26  3.000
 LJF  C9    N3   C8   118.41  3.000
 LJF  O1    C9   N3   119.41  3.000
 LJF  O1    C9   C5   116.82  3.000
 LJF  N3    C9   C5   123.76  3.000
 LJF  C11   O1   C9   118.83  3.000
 LJF  C12   C11  C16  120.50  3.000
 LJF  C16   C11  O1   119.63  3.000
 LJF  C12   C11  O1   119.78  3.000
 LJF  H16   C16  C15  120.11  3.000
 LJF  H16   C16  C11  120.50  3.000
 LJF  C15   C16  C11  119.39  3.000
 LJF  H15   C15  C14  119.99  3.000
 LJF  H15   C15  C16  119.17  3.000
 LJF  C14   C15  C16  120.83  3.000
 LJF  H12   C12  C13  119.58  3.000
 LJF  H12   C12  C11  120.21  3.000
 LJF  C13   C12  C11  120.21  3.000
 LJF  H13   C13  C14  121.06  3.000
 LJF  H13   C13  C12  119.04  3.000
 LJF  C14   C13  C12  119.89  3.000
 LJF  N5    C14  C13  123.45  3.000
 LJF  N5    C14  C15  117.41  3.000
 LJF  C13   C14  C15  119.14  3.000
 LJF  HN5   N5   C17  115.76  3.000
 LJF  HN5   N5   C14  114.96  3.000
 LJF  C17   N5   C14  126.80  3.000
 LJF  C18   C17  O2   121.70  3.000
 LJF  O2    C17  N5   124.32  3.000
 LJF  C18   C17  N5   113.97  3.000
 LJF  C19   C18  C23  119.78  3.000
 LJF  C19   C18  C17  120.86  3.000
 LJF  C23   C18  C17  119.08  3.000
 LJF  H23   C23  C22  119.35  3.000
 LJF  H23   C23  C18  119.34  3.000
 LJF  C22   C23  C18  121.27  3.000
 LJF  H22   C22  C21  120.81  3.000
 LJF  H22   C22  C23  120.24  3.000
 LJF  C21   C22  C23  118.95  3.000
 LJF  H21   C21  C20  119.29  3.000
 LJF  H21   C21  C22  120.22  3.000
 LJF  C20   C21  C22  120.48  3.000
 LJF  H20   C20  C19  119.07  3.000
 LJF  H20   C20  C21  119.85  3.000
 LJF  C19   C20  C21  121.08  3.000
 LJF  N6    C19  C20  119.36  3.000
 LJF  N6    C19  C18  122.26  3.000
 LJF  C20   C19  C18  118.37  3.000
 LJF  HN6   N6   C24  116.15  3.000
 LJF  HN6   N6   C19  115.97  3.000
 LJF  C24   N6   C19  125.48  3.000
 LJF  C29   C24  C25  118.96  3.000
 LJF  C25   C24  N6   119.26  3.000
 LJF  C29   C24  N6   121.77  3.000
 LJF  H25   C25  C26  120.17  3.000
 LJF  H25   C25  C24  119.49  3.000
 LJF  C26   C25  C24  120.34  3.000
 LJF  H26   C26  C27  120.10  3.000
 LJF  H26   C26  C25  119.29  3.000
 LJF  C27   C26  C25  120.60  3.000
 LJF  H27   C27  C28  120.45  3.000
 LJF  H27   C27  C26  120.44  3.000
 LJF  C28   C27  C26  119.10  3.000
 LJF  H28   C28  C29  119.26  3.000
 LJF  H28   C28  C27  120.06  3.000
 LJF  C29   C28  C27  120.68  3.000
 LJF  H29   C29  C28  119.50  3.000
 LJF  H29   C29  C24  120.24  3.000
 LJF  C28   C29  C24  120.25  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
 LJF  CONST_01  C3   C4   N2   C1     0.00   0.0  0
 LJF  CONST_02  C3   C2   N1   C1     0.00   0.0  0
 LJF  CONST_03  C5   C2   N1   C1   180.00   0.0  0
 LJF  CONST_04  C4   N2   C1   N1     0.00   0.0  0
 LJF  CONST_05  C4   C3   C2   N1     0.00   0.0  0
 LJF  CONST_08  C2   N1   C1   N2     0.00   0.0  0
 LJF  CONST_09  C2   C3   C4   N2     0.00   0.0  0
 LJF  CONST_10  C5   C2   C3   C4   180.00   0.0  0
 LJF  CONST_13  N3   C9   C5   C2   180.00   0.0  0
 LJF  CONST_14  C7   C6   C5   C2   180.00   0.0  0
 LJF  CONST_15  C8   N3   C9   C5     0.00   0.0  0
 LJF  CONST_16  C8   C7   C6   C5     0.00   0.0  0
 LJF  CONST_17  N3   C9   C5   C6     0.00   0.0  0
 LJF  CONST_18  N3   C8   C7   C6     0.00   0.0  0
 LJF  CONST_19  C9   C5   C6   C7     0.00   0.0  0
 LJF  CONST_20  C9   N3   C8   C7     0.00   0.0  0
 LJF  CONST_21  C14  C13  C12  C11    0.00   0.0  0
 LJF  CONST_22  C14  C15  C16  C11    0.00   0.0  0
 LJF  CONST_23  C13  C12  C11  C16    0.00   0.0  0
 LJF  CONST_24  C13  C14  C15  C16    0.00   0.0  0
 LJF  CONST_25  C12  C11  C16  C15    0.00   0.0  0
 LJF  CONST_26  C12  C13  C14  C15    0.00   0.0  0
 LJF  CONST_27  C21  C22  C23  C18    0.00   0.0  0
 LJF  CONST_28  C21  C20  C19  C18    0.00   0.0  0
 LJF  CONST_29  C20  C19  C18  C23    0.00   0.0  0
 LJF  CONST_30  C20  C21  C22  C23    0.00   0.0  0
 LJF  CONST_31  C19  C18  C23  C22    0.00   0.0  0
 LJF  CONST_32  C19  C20  C21  C22    0.00   0.0  0
 LJF  CONST_33  C27  C28  C29  C24    0.00   0.0  0
 LJF  CONST_34  C27  C26  C25  C24    0.00   0.0  0
 LJF  CONST_35  C28  C29  C24  C25    0.00   0.0  0
 LJF  CONST_36  C28  C27  C26  C25    0.00   0.0  0
 LJF  CONST_37  C29  C24  C25  C26    0.00   0.0  0
 LJF  CONST_38  C29  C28  C27  C26    0.00   0.0  0
 LJF  CONST_39  C4   N2   C1   N4   180.00   0.0  0
 LJF  CONST_40  C2   N1   C1   N4   180.00   0.0  0
 LJF  CONST_41  F1   C3   C2   N1   180.00   0.0  0
 LJF  CONST_42  F1   C3   C4   N2   180.00   0.0  0
 LJF  CONST_43  C5   C2   C3   F1     0.00   0.0  0
 LJF  CONST_44  O1   C9   C5   C2     0.00   0.0  0
 LJF  CONST_45  O1   C9   C5   C6   180.00   0.0  0
 LJF  CONST_46  O1   C9   N3   C8   180.00   0.0  0
 LJF  CONST_47  C13  C12  C11  O1   180.00   0.0  0
 LJF  CONST_48  C15  C16  C11  O1   180.00   0.0  0
 LJF  CONST_49  N5   C14  C15  C16  180.00   0.0  0
 LJF  CONST_50  N5   C14  C13  C12  180.00   0.0  0
 LJF  CONST_51  C22  C23  C18  C17  180.00   0.0  0
 LJF  CONST_52  C20  C19  C18  C17  180.00   0.0  0
 LJF  CONST_53  N6   C19  C18  C23  180.00   0.0  0
 LJF  CONST_54  N6   C19  C20  C21  180.00   0.0  0
 LJF  CONST_55  C28  C29  C24  N6   180.00   0.0  0
 LJF  CONST_56  C26  C25  C24  N6   180.00   0.0  0
 LJF  CONST_57  H4   C4   N2   C1   180.00   0.0  0
 LJF  CONST_58  H6   C6   C5   C2     0.00   0.0  0
 LJF  CONST_59  H7   C7   C6   C5   180.00   0.0  0
 LJF  CONST_60  H8   C8   C7   C6   180.00   0.0  0
 LJF  CONST_61  H13  C13  C12  C11  180.00   0.0  0
 LJF  CONST_62  H15  C15  C16  C11  180.00   0.0  0
 LJF  CONST_63  H12  C12  C11  C16  180.00   0.0  0
 LJF  CONST_64  H16  C16  C11  C12  180.00   0.0  0
 LJF  CONST_65  H22  C22  C23  C18  180.00   0.0  0
 LJF  CONST_66  H20  C20  C19  C18  180.00   0.0  0
 LJF  CONST_67  H21  C21  C22  C23  180.00   0.0  0
 LJF  CONST_68  H23  C23  C22  C21  180.00   0.0  0
 LJF  CONST_69  H28  C28  C29  C24  180.00   0.0  0
 LJF  CONST_70  H26  C26  C25  C24  180.00   0.0  0
 LJF  CONST_71  H29  C29  C24  C25  180.00   0.0  0
 LJF  CONST_72  H27  C27  C26  C25  180.00   0.0  0
 LJF  CONST_73  H25  C25  C26  C27  180.00   0.0  0
 LJF  CONST_74  C18  C17  N5   C14  180.00   0.0  0
 LJF  CONST_77  HN5  N5   C14  C15    0.00   0.0  0
 LJF  CONST_78  O2   C17  N5   C14    0.00   0.0  0
 LJF  Var_01    C12  C11  O1   C9   -90.49  30.0  2
 LJF  Var_02    C24  N6   C19  C18   40.38  30.0  2
 LJF  Var_03    C29  C24  N6   C19   27.39  30.0  2
 LJF  Var_04    N2   C1   N4   C10  -35.59  30.0  2
 LJF  Var_05    C23  C18  C17  N5    59.00  30.0  2
 LJF  Var_06    H10  C10  N4   C1    -2.26   0.0  2

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
 LJF  plan-1  N4    0.020
 LJF  plan-1  C1    0.020
 LJF  plan-1  N1    0.020
 LJF  plan-1  N2    0.020
 LJF  plan-1  C4    0.020
 LJF  plan-1  C3    0.020
 LJF  plan-1  F1    0.020
 LJF  plan-1  C2    0.020
 LJF  plan-1  C5    0.020
 LJF  plan-1  H4    0.020
 LJF  plan-2  C2    0.020
 LJF  plan-2  C5    0.020
 LJF  plan-2  C6    0.020
 LJF  plan-2  C7    0.020
 LJF  plan-2  C8    0.020
 LJF  plan-2  N3    0.020
 LJF  plan-2  C9    0.020
 LJF  plan-2  O1    0.020
 LJF  plan-2  H6    0.020
 LJF  plan-2  H7    0.020
 LJF  plan-2  H8    0.020
 LJF  plan-3  O1    0.020
 LJF  plan-3  C11   0.020
 LJF  plan-3  C16   0.020
 LJF  plan-3  C15   0.020
 LJF  plan-3  C12   0.020
 LJF  plan-3  C13   0.020
 LJF  plan-3  C14   0.020
 LJF  plan-3  N5    0.020
 LJF  plan-3  H16   0.020
 LJF  plan-3  H15   0.020
 LJF  plan-3  H12   0.020
 LJF  plan-3  H13   0.020
 LJF  plan-4  C17   0.020
 LJF  plan-4  C18   0.020
 LJF  plan-4  C23   0.020
 LJF  plan-4  C22   0.020
 LJF  plan-4  C21   0.020
 LJF  plan-4  C20   0.020
 LJF  plan-4  C19   0.020
 LJF  plan-4  N6    0.020
 LJF  plan-4  H23   0.020
 LJF  plan-4  H22   0.020
 LJF  plan-4  H21   0.020
 LJF  plan-4  H20   0.020
 LJF  plan-5  N6    0.020
 LJF  plan-5  C24   0.020
 LJF  plan-5  C25   0.020
 LJF  plan-5  C26   0.020
 LJF  plan-5  C27   0.020
 LJF  plan-5  C28   0.020
 LJF  plan-5  C29   0.020
 LJF  plan-5  H25   0.020
 LJF  plan-5  H26   0.020
 LJF  plan-5  H27   0.020
 LJF  plan-5  H28   0.020
 LJF  plan-5  H29   0.020
 LJF  plan-6  C14   0.020
 LJF  plan-6  N5    0.020
 LJF  plan-6  C17   0.020
 LJF  plan-6  O2    0.020
 LJF  plan-6  C18   0.020
 LJF  plan-6  HN5   0.020
 LJF  plan-7  C10   0.020
 LJF  plan-7  N4    0.020
 LJF  plan-7  C1    0.020
 LJF  plan-7  H10   0.020
 LJF  plan-7  H10A  0.020

