# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 00:38:23 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)c2c(NC(=O)C3CC3)onc2c4cc(c(O)cc4O)c5cncc6ccccc56
#
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
 FJS  FJS  N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide  ligand  60  37  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_FJS
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
 FJS  C10  C  CR16  0  -0.326  -0.1248   2.2824  -1.8294
 FJS  C13  C  CR16  0  -0.262  -0.9421   1.5842   0.7199
 FJS  C15  C  CR6   0  -0.107   2.4175  -1.8539   0.2864
 FJS  C17  C  CR16  0  -0.483   1.7381  -3.9707  -0.6786
 FJS  C21  C  CR6   0  -0.011   3.4553  -0.9513   0.8287
 FJS  C24  C  C     0   0.592  -5.5658  -0.0976   0.0696
 FJS  C28  C  CH2   0  -0.461  -7.6001   1.2551   0.8292
 FJS  N01  N  N     0  -0.273  -2.2955  -2.7807   0.0458
 FJS  O02  O  O     0  -0.324  -3.4784  -2.0896   0.0344
 FJS  C03  C  CR5   0   0.680  -3.2105  -0.7964  -0.0581
 FJS  C04  C  CR5   0  -0.235  -1.8651  -0.5776  -0.1236
 FJS  C05  C  CR5   0   0.369  -1.3361  -1.8943  -0.0508
 FJS  C06  C  CR6   0  -0.121   0.0549  -2.3324  -0.1049
 FJS  C07  C  CR6   0  -0.065  -1.1876   0.7106  -0.3325
 FJS  C09  C  CR16  0  -0.261  -0.7728   1.0836  -1.6133
 FJS  C11  C  CR6   0   0.396   0.1366   3.1430  -0.7605
 FJS  C12  C  CR16  0  -0.366  -0.2827   2.7905   0.5197
 FJS  C14  C  CR16  0  -0.328   1.0814  -1.4961   0.3295
 FJS  C16  C  CR6   0   0.353   2.7397  -3.1087  -0.2524
 FJS  C18  C  CR6   0   0.358   0.3985  -3.6090  -0.5872
 FJS  O19  O  OH1   0  -0.626  -0.5048  -4.5097  -0.9882
 FJS  O20  O  OH1   0  -0.611   4.0361  -3.4383  -0.3314
 FJS  O22  O  O2    0  -0.470   0.7950   4.2751  -1.0584
 FJS  C23  C  CH3   0  -0.438   1.2062   5.1190  -0.0013
 FJS  C25  C  CH1   0  -0.454  -6.3811   1.1314  -0.0519
 FJS  O26  O  O     0  -0.444  -6.0255  -1.1950   0.3026
 FJS  C27  C  CH2   0  -0.461  -7.7726   0.9944  -0.6187
 FJS  C29  C  CR16  0  -0.096   5.3541   0.6175   2.0317
 FJS  N30  N  N     0  -0.408   5.1339  -0.5734   2.5173
 FJS  C31  C  CR16  0  -0.107   4.1943  -1.3350   1.9205
 FJS  C32  C  CR66  0  -0.009   4.6742   1.1457   0.9122
 FJS  C33  C  CR66  0   0.212   3.6984   0.3375   0.2779
 FJS  C34  C  CR16  0  -0.324   3.0399   0.8492  -0.8639
 FJS  C35  C  CR16  0  -0.228   3.3396   2.0994  -1.3320
 FJS  C36  C  CR16  0  -0.255   4.2966   2.9083  -0.6849
 FJS  C37  C  CR16  0  -0.303   4.9541   2.4387   0.4177
 FJS  H1   H  HCR6  0   0.266   0.1934   2.5600  -2.8266
 FJS  H2   H  HCR6  0   0.261  -1.2533   1.3155   1.7218
 FJS  H3   H  HCR6  0   0.282   1.9915  -4.9476  -1.0752
 FJS  H5   H  HCH2  0   0.271  -7.8171   2.2444   1.2085
 FJS  H7   H  HCR6  0   0.252  -0.9580   0.4218  -2.4502
 FJS  H8   H  HCR6  0   0.279  -0.1057   3.4345   1.3702
 FJS  H9   H  HCR6  0   0.277   0.8263  -0.5295   0.7428
 FJS  H10  H  HOH1  0   0.475  -1.4066  -4.2002  -0.7813
 FJS  H11  H  HOH1  0   0.481   4.1399  -4.3126  -0.7251
 FJS  H12  H  HCH3  0   0.228   1.8547   4.5962   0.7064
 FJS  H13  H  HCH3  0   0.260   1.7689   5.9309  -0.4551
 FJS  H14  H  HCH3  0   0.231   0.3558   5.5403   0.5408
 FJS  H15  H  HCH1  0   0.291  -5.8509   2.0480  -0.2803
 FJS  H16  H  HCH2  0   0.264  -8.0843   0.0056  -0.9281
 FJS  H17  H  HCH2  0   0.271  -8.1114   1.8004  -1.2554
 FJS  H18  H  HCR6  0   0.267   6.1073   1.2263   2.5243
 FJS  H19  H  HCR6  0   0.258   4.0276  -2.3096   2.3656
 FJS  H20  H  HCR6  0   0.256   2.2985   0.2463  -1.3698
 FJS  H21  H  HCR6  0   0.263   2.8362   2.4756  -2.2120
 FJS  H22  H  HCR6  0   0.263   4.5097   3.8973  -1.0685
 FJS  H23  H  HCR6  0   0.260   5.6969   3.0466   0.9199
 FJS  N08  N  NH1   0  -0.759  -4.2188   0.1211  -0.1074
 FJS  H4   H  HCH2  0   0.265  -7.7931   0.4483   1.5241
 FJS  H6   H  HNH1  0   0.434  -3.9099   1.0703  -0.2663

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
 FJS  C23  O22  single    1.414  0.020  1.414
 FJS  O20  C16  single    1.340  0.020  1.340
 FJS  N30  C31  aromatic  1.349  0.020  1.349
 FJS  N30  C29  aromatic  1.305  0.020  1.305
 FJS  C31  C21  aromatic  1.373  0.020  1.373
 FJS  C29  C32  aromatic  1.412  0.020  1.412
 FJS  O22  C11  single    1.343  0.020  1.343
 FJS  C16  C17  aromatic  1.388  0.020  1.388
 FJS  C16  C15  aromatic  1.403  0.020  1.403
 FJS  C21  C15  single    1.478  0.020  1.478
 FJS  C21  C33  aromatic  1.423  0.020  1.423
 FJS  C12  C11  aromatic  1.392  0.020  1.392
 FJS  C12  C13  aromatic  1.389  0.020  1.389
 FJS  C32  C33  aromatic  1.417  0.020  1.417
 FJS  C32  C37  aromatic  1.412  0.020  1.412
 FJS  C17  C18  aromatic  1.391  0.020  1.391
 FJS  C15  C14  aromatic  1.384  0.020  1.384
 FJS  C11  C10  aromatic  1.397  0.020  1.397
 FJS  C33  C34  aromatic  1.414  0.020  1.414
 FJS  C37  C36  aromatic  1.367  0.020  1.367
 FJS  C13  C07  aromatic  1.390  0.020  1.390
 FJS  C34  C35  aromatic  1.368  0.020  1.368
 FJS  C36  C35  aromatic  1.410  0.020  1.410
 FJS  C18  O19  single    1.337  0.020  1.337
 FJS  C18  C06  aromatic  1.407  0.020  1.407
 FJS  C14  C06  aromatic  1.394  0.020  1.394
 FJS  C10  C09  aromatic  1.380  0.020  1.380
 FJS  C06  C05  single    1.459  0.020  1.459
 FJS  C07  C09  aromatic  1.397  0.020  1.397
 FJS  C07  C04  single    1.470  0.020  1.470
 FJS  C05  C04  aromatic  1.421  0.020  1.421
 FJS  C05  N01  aromatic  1.310  0.020  1.310
 FJS  C04  C03  aromatic  1.365  0.020  1.365
 FJS  O26  C24  double    1.212  0.020  1.212
 FJS  N01  O02  aromatic  1.370  0.020  1.370
 FJS  C03  O02  aromatic  1.324  0.020  1.324
 FJS  C03  N08  single    1.364  0.020  1.364
 FJS  C24  N08  single    1.376  0.020  1.376
 FJS  C24  C25  single    1.480  0.020  1.480
 FJS  C28  C27  single    1.481  0.020  1.481
 FJS  C28  C25  single    1.509  0.020  1.509
 FJS  C27  C25  single    1.509  0.020  1.509
 FJS  C10  H1   single    0.930  0.020  1.080
 FJS  C13  H2   single    0.930  0.020  1.080
 FJS  C17  H3   single    0.930  0.020  1.080
 FJS  C28  H4   single    0.970  0.020  1.090
 FJS  C28  H5   single    0.970  0.020  1.090
 FJS  N08  H6   single    0.860  0.020  1.020
 FJS  C09  H7   single    0.930  0.020  1.080
 FJS  C12  H8   single    0.930  0.020  1.080
 FJS  C14  H9   single    0.930  0.020  1.080
 FJS  O19  H10  single    0.850  0.020  0.980
 FJS  O20  H11  single    0.850  0.020  0.980
 FJS  C23  H12  single    0.970  0.020  1.090
 FJS  C23  H13  single    0.970  0.020  1.090
 FJS  C23  H14  single    0.970  0.020  1.090
 FJS  C25  H15  single    0.970  0.020  1.090
 FJS  C27  H16  single    0.970  0.020  1.090
 FJS  C27  H17  single    0.970  0.020  1.090
 FJS  C29  H18  single    0.930  0.020  1.080
 FJS  C31  H19  single    0.930  0.020  1.080
 FJS  C34  H20  single    0.930  0.020  1.080
 FJS  C35  H21  single    0.930  0.020  1.080
 FJS  C36  H22  single    0.930  0.020  1.080
 FJS  C37  H23  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
 FJS  H1   C10  C11  119.46  3.000
 FJS  H1   C10  C09  120.33  3.000
 FJS  C11  C10  C09  120.22  3.000
 FJS  H2   C13  C12  119.02  3.000
 FJS  H2   C13  C07  119.60  3.000
 FJS  C12  C13  C07  121.37  3.000
 FJS  C16  C15  C14  117.70  3.000
 FJS  C14  C15  C21  120.56  3.000
 FJS  C16  C15  C21  121.71  3.000
 FJS  H3   C17  C18  118.91  3.000
 FJS  H3   C17  C16  120.20  3.000
 FJS  C18  C17  C16  120.88  3.000
 FJS  C33  C21  C31  117.98  3.000
 FJS  C33  C21  C15  122.08  3.000
 FJS  C31  C21  C15  119.92  3.000
 FJS  O26  C24  C25  123.96  3.000
 FJS  C25  C24  N08  113.38  3.000
 FJS  O26  C24  N08  122.66  3.000
 FJS  H5   C28  H4   114.90  3.000
 FJS  H5   C28  C27  118.71  3.000
 FJS  H4   C28  C27  118.40  3.000
 FJS  H5   C28  C25  116.22  3.000
 FJS  H4   C28  C25  117.25  3.000
 FJS  C27  C28  C25   60.59  3.000
 FJS  C05  N01  O02  106.89  3.000
 FJS  C03  O02  N01  108.58  3.000
 FJS  N08  C03  C04  128.25  3.000
 FJS  N08  C03  O02  120.66  3.000
 FJS  C04  C03  O02  111.07  3.000
 FJS  C07  C04  C05  130.36  3.000
 FJS  C05  C04  C03  102.48  3.000
 FJS  C07  C04  C03  126.98  3.000
 FJS  C06  C05  C04  129.14  3.000
 FJS  C04  C05  N01  110.99  3.000
 FJS  C06  C05  N01  119.85  3.000
 FJS  C18  C06  C14  118.13  3.000
 FJS  C14  C06  C05  120.69  3.000
 FJS  C18  C06  C05  121.19  3.000
 FJS  C09  C07  C04  120.06  3.000
 FJS  C04  C07  C13  121.64  3.000
 FJS  C09  C07  C13  118.30  3.000
 FJS  H7   C09  C07  119.64  3.000
 FJS  H7   C09  C10  119.36  3.000
 FJS  C07  C09  C10  121.00  3.000
 FJS  O22  C11  C12  124.40  3.000
 FJS  C12  C11  C10  119.42  3.000
 FJS  O22  C11  C10  116.18  3.000
 FJS  H8   C12  C11  121.53  3.000
 FJS  H8   C12  C13  118.78  3.000
 FJS  C11  C12  C13  119.68  3.000
 FJS  H9   C14  C06  118.79  3.000
 FJS  H9   C14  C15  118.08  3.000
 FJS  C06  C14  C15  123.12  3.000
 FJS  O20  C16  C17  121.81  3.000
 FJS  C17  C16  C15  120.49  3.000
 FJS  O20  C16  C15  117.70  3.000
 FJS  O19  C18  C06  123.29  3.000
 FJS  C06  C18  C17  119.58  3.000
 FJS  O19  C18  C17  117.13  3.000
 FJS  H10  O19  C18  110.31  3.000
 FJS  H11  O20  C16  110.56  3.000
 FJS  C23  O22  C11  118.68  3.000
 FJS  H14  C23  H13  108.78  3.000
 FJS  H14  C23  H12  108.96  3.000
 FJS  H13  C23  H12  108.69  3.000
 FJS  H14  C23  O22  112.01  3.000
 FJS  H13  C23  O22  106.51  3.000
 FJS  H12  C23  O22  111.78  3.000
 FJS  H15  C25  C27  116.68  3.000
 FJS  H15  C25  C28  116.69  3.000
 FJS  C27  C25  C28   58.79  3.000
 FJS  H15  C25  C24  116.77  3.000
 FJS  C27  C25  C24  117.62  3.000
 FJS  C28  C25  C24  117.72  3.000
 FJS  H17  C27  H16  114.99  3.000
 FJS  H17  C27  C25  116.26  3.000
 FJS  H16  C27  C25  117.14  3.000
 FJS  H17  C27  C28  118.73  3.000
 FJS  H16  C27  C28  118.29  3.000
 FJS  C25  C27  C28   60.62  3.000
 FJS  H18  C29  C32  118.92  3.000
 FJS  H18  C29  N30  117.37  3.000
 FJS  C32  C29  N30  123.72  3.000
 FJS  C31  N30  C29  117.93  3.000
 FJS  H19  C31  N30  115.65  3.000
 FJS  H19  C31  C21  119.66  3.000
 FJS  N30  C31  C21  124.68  3.000
 FJS  C37  C32  C33  120.13  3.000
 FJS  C37  C32  C29  121.63  3.000
 FJS  C33  C32  C29  118.23  3.000
 FJS  C34  C33  C32  118.42  3.000
 FJS  C34  C33  C21  124.12  3.000
 FJS  C32  C33  C21  117.46  3.000
 FJS  H20  C34  C35  119.97  3.000
 FJS  H20  C34  C33  119.70  3.000
 FJS  C35  C34  C33  120.32  3.000
 FJS  H21  C35  C36  119.32  3.000
 FJS  H21  C35  C34  119.63  3.000
 FJS  C36  C35  C34  121.05  3.000
 FJS  H22  C36  C37  120.34  3.000
 FJS  H22  C36  C35  119.69  3.000
 FJS  C37  C36  C35  119.96  3.000
 FJS  H23  C37  C36  120.73  3.000
 FJS  H23  C37  C32  119.17  3.000
 FJS  C36  C37  C32  120.10  3.000
 FJS  H6   N08  C03  114.30  3.000
 FJS  H6   N08  C24  117.94  3.000
 FJS  C03  N08  C24  127.74  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
 FJS  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 FJS  CONST_02  C13  C07  C09  C10     0.00   0.0  0
 FJS  CONST_03  C04  C07  C09  C10   180.00   0.0  0
 FJS  CONST_06  C18  C17  C16  C15     0.00   0.0  0
 FJS  CONST_07  N30  C31  C21  C15   180.00   0.0  0
 FJS  CONST_08  C32  C33  C21  C15   180.00   0.0  0
 FJS  CONST_09  C34  C33  C21  C15     0.00   0.0  0
 FJS  CONST_10  C18  C06  C14  C15     0.00   0.0  0
 FJS  CONST_11  C05  C06  C14  C15   180.00   0.0  0
 FJS  CONST_12  C21  C15  C16  C17   180.00   0.0  0
 FJS  CONST_13  C14  C15  C16  C17     0.00   0.0  0
 FJS  CONST_14  C14  C06  C18  C17     0.00   0.0  0
 FJS  CONST_15  C05  C06  C18  C17   180.00   0.0  0
 FJS  CONST_16  C29  N30  C31  C21     0.00   0.0  0
 FJS  CONST_17  C06  C14  C15  C21   180.00   0.0  0
 FJS  CONST_18  C29  C32  C33  C21     0.00   0.0  0
 FJS  CONST_19  C37  C32  C33  C21   180.00   0.0  0
 FJS  CONST_20  C35  C34  C33  C21   180.00   0.0  0
 FJS  CONST_23  C07  C04  C05  N01   180.00   0.0  0
 FJS  CONST_24  C03  C04  C05  N01     0.00   0.0  0
 FJS  CONST_25  C04  C03  O02  N01     0.00   0.0  0
 FJS  CONST_26  C06  C05  N01  O02   180.00   0.0  0
 FJS  CONST_27  C04  C05  N01  O02     0.00   0.0  0
 FJS  CONST_28  C07  C04  C03  O02   180.00   0.0  0
 FJS  CONST_29  C05  C04  C03  O02     0.00   0.0  0
 FJS  CONST_31  C06  C05  C04  C03   180.00   0.0  0
 FJS  CONST_32  C05  N01  O02  C03     0.00   0.0  0
 FJS  CONST_33  C12  C13  C07  C04   180.00   0.0  0
 FJS  CONST_37  C16  C17  C18  C06     0.00   0.0  0
 FJS  CONST_38  C16  C15  C14  C06     0.00   0.0  0
 FJS  CONST_39  C07  C04  C05  C06     0.00   0.0  0
 FJS  CONST_40  C11  C12  C13  C07     0.00   0.0  0
 FJS  CONST_41  C11  C10  C09  C07     0.00   0.0  0
 FJS  CONST_42  C12  C11  C10  C09     0.00   0.0  0
 FJS  CONST_43  C12  C13  C07  C09     0.00   0.0  0
 FJS  CONST_48  C34  C33  C32  C29   180.00   0.0  0
 FJS  CONST_49  C36  C37  C32  C29   180.00   0.0  0
 FJS  CONST_50  C33  C21  C31  N30     0.00   0.0  0
 FJS  CONST_51  C33  C32  C29  N30     0.00   0.0  0
 FJS  CONST_52  C37  C32  C29  N30   180.00   0.0  0
 FJS  CONST_53  C32  C29  N30  C31     0.00   0.0  0
 FJS  CONST_54  C32  C33  C21  C31     0.00   0.0  0
 FJS  CONST_55  C34  C33  C21  C31   180.00   0.0  0
 FJS  CONST_56  C35  C34  C33  C32     0.00   0.0  0
 FJS  CONST_57  C35  C36  C37  C32     0.00   0.0  0
 FJS  CONST_58  C36  C37  C32  C33     0.00   0.0  0
 FJS  CONST_59  C36  C35  C34  C33     0.00   0.0  0
 FJS  CONST_60  C37  C32  C33  C34     0.00   0.0  0
 FJS  CONST_61  C37  C36  C35  C34     0.00   0.0  0
 FJS  CONST_62  O22  C11  C12  C13   180.00   0.0  0
 FJS  CONST_63  O20  C16  C15  C21     0.00   0.0  0
 FJS  CONST_64  N08  C03  O02  N01   180.00   0.0  0
 FJS  CONST_65  O19  C18  C06  C05     0.00   0.0  0
 FJS  CONST_66  N08  C03  C04  C05   180.00   0.0  0
 FJS  CONST_67  N08  C03  C04  C07     0.00   0.0  0
 FJS  CONST_68  O22  C11  C10  C09   180.00   0.0  0
 FJS  CONST_69  O20  C16  C15  C14   180.00   0.0  0
 FJS  CONST_70  O19  C18  C06  C14   180.00   0.0  0
 FJS  CONST_71  O19  C18  C17  C16   180.00   0.0  0
 FJS  CONST_72  O20  C16  C17  C18   180.00   0.0  0
 FJS  CONST_73  H8   C12  C11  C10   180.00   0.0  0
 FJS  CONST_74  H7   C09  C07  C13   180.00   0.0  0
 FJS  CONST_75  H3   C17  C16  C15   180.00   0.0  0
 FJS  CONST_76  H19  C31  C21  C15     0.00   0.0  0
 FJS  CONST_77  H9   C14  C15  C21     0.00   0.0  0
 FJS  CONST_78  H20  C34  C33  C21     0.00   0.0  0
 FJS  CONST_79  H2   C13  C07  C04     0.00   0.0  0
 FJS  CONST_80  H1   C10  C09  C07   180.00   0.0  0
 FJS  CONST_81  H23  C37  C32  C29     0.00   0.0  0
 FJS  CONST_82  H18  C29  N30  C31   180.00   0.0  0
 FJS  CONST_83  H22  C36  C37  C32   180.00   0.0  0
 FJS  CONST_84  H21  C35  C34  C33   180.00   0.0  0
 FJS  CONST_85  C25  C24  N08  C03   180.00   0.0  0
 FJS  CONST_86  C04  C03  N08  C24   180.00   0.0  0
 FJS  CONST_87  O02  C03  N08  C24     0.00   0.0  0
 FJS  CONST_88  H6   N08  C03  O02   180.00   0.0  0
 FJS  CONST_89  O26  C24  N08  C03     0.00   0.0  0
 FJS  Var_01    C27  C28  C25  C24  -107.09  30.0  1
 FJS  Var_02    O26  C24  C25  C28    34.64  30.0  1
 FJS  Var_03    H12  C23  O22  C11    57.81  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
 FJS  chir_01  C25  C24  C28  C27  both

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
 FJS  plan-1  N01  0.020
 FJS  plan-1  O02  0.020
 FJS  plan-1  C03  0.020
 FJS  plan-1  C04  0.020
 FJS  plan-1  C05  0.020
 FJS  plan-1  C06  0.020
 FJS  plan-1  C07  0.020
 FJS  plan-1  N08  0.020
 FJS  plan-2  C10  0.020
 FJS  plan-2  C13  0.020
 FJS  plan-2  C04  0.020
 FJS  plan-2  C07  0.020
 FJS  plan-2  C09  0.020
 FJS  plan-2  C11  0.020
 FJS  plan-2  C12  0.020
 FJS  plan-2  O22  0.020
 FJS  plan-2  H1   0.020
 FJS  plan-2  H2   0.020
 FJS  plan-2  H7   0.020
 FJS  plan-2  H8   0.020
 FJS  plan-3  C15  0.020
 FJS  plan-3  C17  0.020
 FJS  plan-3  C21  0.020
 FJS  plan-3  C05  0.020
 FJS  plan-3  C06  0.020
 FJS  plan-3  C14  0.020
 FJS  plan-3  C16  0.020
 FJS  plan-3  C18  0.020
 FJS  plan-3  O19  0.020
 FJS  plan-3  O20  0.020
 FJS  plan-3  H3   0.020
 FJS  plan-3  H9   0.020
 FJS  plan-4  C15  0.020
 FJS  plan-4  C21  0.020
 FJS  plan-4  C29  0.020
 FJS  plan-4  N30  0.020
 FJS  plan-4  C31  0.020
 FJS  plan-4  C32  0.020
 FJS  plan-4  C33  0.020
 FJS  plan-4  C34  0.020
 FJS  plan-4  C35  0.020
 FJS  plan-4  C36  0.020
 FJS  plan-4  C37  0.020
 FJS  plan-4  H18  0.020
 FJS  plan-4  H19  0.020
 FJS  plan-4  H20  0.020
 FJS  plan-4  H21  0.020
 FJS  plan-4  H22  0.020
 FJS  plan-4  H23  0.020
 FJS  plan-5  C24  0.020
 FJS  plan-5  C03  0.020
 FJS  plan-5  C25  0.020
 FJS  plan-5  O26  0.020
 FJS  plan-5  N08  0.020
 FJS  plan-5  H6   0.020

