# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 19:03:20 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: N-(phenylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)N[S](=O)(=O)c4ccccc4
#
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
 JJA  JJA  N-(phenylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide  ligand  64  38  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JJA
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
 JJA  O1   O  OS    0  -0.625   7.3766   0.0145  -0.1292
 JJA  O2   O  OS    0  -0.642   6.7697  -0.5799  -2.4918
 JJA  S3   S  S     0   1.390   6.4618  -0.5892  -1.0739
 JJA  C4   C  CR6   0  -0.193   6.1117  -2.2443  -0.5703
 JJA  C51  C  CR16  0  -0.223   5.4647  -3.0850  -1.4682
 JJA  C52  C  CR16  0  -0.246   5.1947  -4.3889  -1.0855
 JJA  C53  C  CR16  0  -0.232   5.5774  -4.8396   0.1722
 JJA  C54  C  CR16  0  -0.247   6.2300  -3.9888   1.0538
 JJA  C55  C  CR16  0  -0.214   6.4996  -2.6781   0.6886
 JJA  N4   N  NC1   0  -0.838   4.9851   0.2000  -0.9877
 JJA  C5   C  C     0   0.582   4.2957   0.3823   0.1914
 JJA  O91  O  O     0  -0.430   4.7098  -0.0807   1.2331
 JJA  C6   C  CR6   0  -0.049   3.0393   1.1515   0.0868
 JJA  C7   C  CR16  0  -0.307   2.0895   1.0014   1.1012
 JJA  C8   C  CR6   0   0.010   0.8939   1.6880   1.0836
 JJA  C9   C  CR6   0   0.394   0.6369   2.5775   0.0225
 JJA  C10  C  CR16  0  -0.371   1.5825   2.7476  -0.9875
 JJA  C11  C  CR16  0  -0.276   2.7700   2.0357  -0.9516
 JJA  O3   O  O2    0  -0.450  -0.5304   3.2170   0.0701
 JJA  C12  C  CH2   0  -0.174  -0.8936   4.1120  -0.9745
 JJA  C13  C  CH2   0  -0.455  -2.2742   4.6556  -0.6770
 JJA  C14  C  CH3   0  -0.673  -2.7155   5.6341  -1.7568
 JJA  C15  C  CH2   0  -0.347  -0.1250   1.4836   2.1725
 JJA  N99  N  NH1   0  -0.639  -1.3343   0.8767   1.6607
 JJA  C16  C  C     0   0.552  -2.5559   1.4244   1.7766
 JJA  O99  O  O     0  -0.486  -2.7819   2.4543   2.3948
 JJA  C17  C  CR6   0  -0.042  -3.6629   0.6880   1.0887
 JJA  C18  C  CR16  0  -0.278  -3.6427  -0.6890   0.8792
 JJA  C19  C  CR16  0  -0.263  -4.7040  -1.3224   0.2549
 JJA  C20  C  CR6   0  -0.008  -5.8085  -0.5930  -0.1815
 JJA  C21  C  CR16  0  -0.266  -5.8299   0.7851   0.0345
 JJA  C22  C  CR16  0  -0.257  -4.7760   1.4142   0.6721
 JJA  C23  C  CR6   0   0.399  -6.9403  -1.2686  -0.8532
 JJA  N24  N  N     0  -0.422  -6.8611  -2.5857  -1.0154
 JJA  C25  C  CR16  0  -0.010  -7.8784  -3.1867  -1.6142
 JJA  C26  C  CR16  0  -0.354  -8.9878  -2.4891  -2.0611
 JJA  C27  C  CR16  0  -0.011  -8.9722  -1.1214  -1.8468
 JJA  N28  N  N     0  -0.422  -7.9597  -0.5123  -1.2479
 JJA  H1   H  HCR6  0   0.289   5.1710  -2.7392  -2.4504
 JJA  H2   H  HCR6  0   0.276   4.6900  -5.0539  -1.7728
 JJA  H3   H  HCR6  0   0.275   5.3676  -5.8602   0.4634
 JJA  H4   H  HCR6  0   0.275   6.5318  -4.3423   2.0302
 JJA  H5   H  HCR6  0   0.285   7.0079  -2.0169   1.3754
 JJA  H6   H  HNC1  0   0.447   4.5601   0.4074  -1.8831
 JJA  H7   H  HCR6  0   0.264   2.2866   0.3168   1.9169
 JJA  H8   H  HCR6  0   0.293   1.4125   3.4370  -1.8023
 JJA  H9   H  HCR6  0   0.270   3.4891   2.2130  -1.7412
 JJA  H10  H  HCH2  0   0.227  -0.1667   4.9293  -1.0378
 JJA  H11  H  HCH2  0   0.227  -0.8891   3.5875  -1.9364
 JJA  H12  H  HCH2  0   0.232  -2.9848   3.8282  -0.6125
 JJA  H13  H  HCH2  0   0.233  -2.2692   5.1494   0.2973
 JJA  H14  H  HCH3  0   0.240  -3.7049   6.0339  -1.5377
 JJA  H15  H  HCH3  0   0.225  -2.0285   6.4781  -1.8361
 JJA  H16  H  HCH3  0   0.225  -2.7634   5.1523  -2.7347
 JJA  H17  H  HCH2  0   0.269   0.3066   0.8504   2.9510
 JJA  H18  H  HCH2  0   0.271  -0.3927   2.4290   2.6424
 JJA  H19  H  HNH1  0   0.406  -1.2151   0.0694   1.0702
 JJA  H20  H  HCR6  0   0.264  -2.8127  -1.2932   1.2231
 JJA  H21  H  HCR6  0   0.262  -4.6750  -2.3932   0.1095
 JJA  H22  H  HCR6  0   0.260  -6.6789   1.3671  -0.2958
 JJA  H23  H  HCR6  0   0.261  -4.8166   2.4821   0.8405
 JJA  H24  H  HCR6  0   0.280  -7.8050  -4.2606  -1.7418
 JJA  H25  H  HCR6  0   0.289  -9.8160  -2.9819  -2.5479
 JJA  H26  H  HCR6  0   0.280  -9.7984  -0.4965  -2.1664

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
 JJA  C25  C26  aromatic  1.385  0.020  1.385
 JJA  C25  N24  aromatic  1.325  0.020  1.325
 JJA  C26  C27  aromatic  1.385  0.020  1.385
 JJA  N24  C23  aromatic  1.329  0.020  1.329
 JJA  C27  N28  aromatic  1.325  0.020  1.325
 JJA  C23  N28  aromatic  1.329  0.020  1.329
 JJA  C23  C20  single    1.479  0.020  1.479
 JJA  C19  C20  aromatic  1.394  0.020  1.394
 JJA  C19  C18  aromatic  1.385  0.020  1.385
 JJA  C20  C21  aromatic  1.395  0.020  1.395
 JJA  C18  C17  aromatic  1.393  0.020  1.393
 JJA  C21  C22  aromatic  1.383  0.020  1.383
 JJA  C17  C22  aromatic  1.393  0.020  1.393
 JJA  C17  C16  single    1.497  0.020  1.497
 JJA  O99  C16  double    1.222  0.020  1.222
 JJA  C16  N99  single    1.344  0.020  1.344
 JJA  N99  C15  single    1.447  0.020  1.447
 JJA  C15  C8   single    1.505  0.020  1.505
 JJA  C54  C53  aromatic  1.388  0.020  1.388
 JJA  C54  C55  aromatic  1.387  0.020  1.387
 JJA  C53  C52  aromatic  1.390  0.020  1.390
 JJA  C55  C4   aromatic  1.387  0.020  1.387
 JJA  C52  C51  aromatic  1.385  0.020  1.385
 JJA  C8   C7   aromatic  1.379  0.020  1.379
 JJA  C8   C9   aromatic  1.408  0.020  1.408
 JJA  O3   C9   single    1.332  0.020  1.332
 JJA  O3   C12  single    1.423  0.020  1.423
 JJA  C13  C12  single    1.513  0.020  1.513
 JJA  C13  C14  single    1.522  0.020  1.522
 JJA  C7   C6   aromatic  1.398  0.020  1.398
 JJA  C4   C51  aromatic  1.390  0.020  1.390
 JJA  C4   S3   single    1.765  0.020  1.765
 JJA  C9   C10  aromatic  1.394  0.020  1.394
 JJA  N4   S3   single    1.677  0.020  1.677
 JJA  N4   C5   single    1.378  0.020  1.378
 JJA  C6   C5   single    1.477  0.020  1.477
 JJA  C6   C11  aromatic  1.390  0.020  1.390
 JJA  S3   O1   double    1.447  0.020  1.447
 JJA  S3   O2   double    1.451  0.020  1.451
 JJA  C10  C11  aromatic  1.385  0.020  1.385
 JJA  C5   O91  double    1.213  0.020  1.213
 JJA  C51  H1   single    0.930  0.020  1.080
 JJA  C52  H2   single    0.930  0.020  1.080
 JJA  C53  H3   single    0.930  0.020  1.080
 JJA  C54  H4   single    0.930  0.020  1.080
 JJA  C55  H5   single    0.930  0.020  1.080
 JJA  N4   H6   single    0.860  0.020  1.020
 JJA  C7   H7   single    0.930  0.020  1.080
 JJA  C10  H8   single    0.930  0.020  1.080
 JJA  C11  H9   single    0.930  0.020  1.080
 JJA  C12  H10  single    0.970  0.020  1.090
 JJA  C12  H11  single    0.970  0.020  1.090
 JJA  C13  H12  single    0.970  0.020  1.090
 JJA  C13  H13  single    0.970  0.020  1.090
 JJA  C14  H14  single    0.970  0.020  1.090
 JJA  C14  H15  single    0.970  0.020  1.090
 JJA  C14  H16  single    0.970  0.020  1.090
 JJA  C15  H17  single    0.970  0.020  1.090
 JJA  C15  H18  single    0.970  0.020  1.090
 JJA  N99  H19  single    0.860  0.020  1.020
 JJA  C18  H20  single    0.930  0.020  1.080
 JJA  C19  H21  single    0.930  0.020  1.080
 JJA  C21  H22  single    0.930  0.020  1.080
 JJA  C22  H23  single    0.930  0.020  1.080
 JJA  C25  H24  single    0.930  0.020  1.080
 JJA  C26  H25  single    0.930  0.020  1.080
 JJA  C27  H26  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
 JJA  N4   S3   C4   104.60  3.000
 JJA  N4   S3   O2   103.54  3.000
 JJA  C4   S3   O2   109.08  3.000
 JJA  O2   S3   O1   120.07  3.000
 JJA  N4   S3   O1   109.08  3.000
 JJA  C4   S3   O1   109.29  3.000
 JJA  C55  C4   C51  121.83  3.000
 JJA  C51  C4   S3   118.38  3.000
 JJA  C55  C4   S3   119.79  3.000
 JJA  H1   C51  C52  119.92  3.000
 JJA  H1   C51  C4   121.29  3.000
 JJA  C52  C51  C4   118.79  3.000
 JJA  H2   C52  C53  120.28  3.000
 JJA  H2   C52  C51  119.61  3.000
 JJA  C53  C52  C51  120.10  3.000
 JJA  H3   C53  C54  119.90  3.000
 JJA  H3   C53  C52  119.74  3.000
 JJA  C54  C53  C52  120.36  3.000
 JJA  H4   C54  C55  119.49  3.000
 JJA  H4   C54  C53  120.29  3.000
 JJA  C55  C54  C53  120.22  3.000
 JJA  H5   C55  C54  120.16  3.000
 JJA  H5   C55  C4   121.15  3.000
 JJA  C54  C55  C4   118.70  3.000
 JJA  H6   N4   C5   121.30  3.000
 JJA  H6   N4   S3   114.88  3.000
 JJA  C5   N4   S3   123.15  3.000
 JJA  C6   C5   O91  123.38  3.000
 JJA  O91  C5   N4   120.90  3.000
 JJA  C6   C5   N4   115.72  3.000
 JJA  C11  C6   C7   118.60  3.000
 JJA  C11  C6   C5   123.30  3.000
 JJA  C7   C6   C5   118.08  3.000
 JJA  H7   C7   C8   118.83  3.000
 JJA  H7   C7   C6   119.39  3.000
 JJA  C8   C7   C6   121.77  3.000
 JJA  C15  C8   C9   120.49  3.000
 JJA  C9   C8   C7   118.84  3.000
 JJA  C15  C8   C7   120.67  3.000
 JJA  O3   C9   C10  124.18  3.000
 JJA  C10  C9   C8   119.95  3.000
 JJA  O3   C9   C8   115.87  3.000
 JJA  H8   C10  C11  118.84  3.000
 JJA  H8   C10  C9   121.16  3.000
 JJA  C11  C10  C9   120.01  3.000
 JJA  H9   C11  C10  117.80  3.000
 JJA  H9   C11  C6   121.35  3.000
 JJA  C10  C11  C6   120.82  3.000
 JJA  C12  O3   C9   119.97  3.000
 JJA  H11  C12  H10  107.68  3.000
 JJA  H11  C12  C13  110.38  3.000
 JJA  H10  C12  C13  110.41  3.000
 JJA  H11  C12  O3   110.03  3.000
 JJA  H10  C12  O3   110.02  3.000
 JJA  C13  C12  O3   108.33  3.000
 JJA  H13  C13  H12  107.02  3.000
 JJA  H13  C13  C14  110.08  3.000
 JJA  H12  C13  C14  109.88  3.000
 JJA  H13  C13  C12  109.48  3.000
 JJA  H12  C13  C12  109.45  3.000
 JJA  C14  C13  C12  110.84  3.000
 JJA  H16  C14  H15  107.70  3.000
 JJA  H16  C14  H14  107.60  3.000
 JJA  H15  C14  H14  107.61  3.000
 JJA  H16  C14  C13  111.38  3.000
 JJA  H15  C14  C13  111.48  3.000
 JJA  H14  C14  C13  110.88  3.000
 JJA  H18  C15  H17  107.02  3.000
 JJA  H18  C15  N99  108.14  3.000
 JJA  H17  C15  N99  109.83  3.000
 JJA  H18  C15  C8   111.13  3.000
 JJA  H17  C15  C8   109.08  3.000
 JJA  N99  C15  C8   111.52  3.000
 JJA  H19  N99  C16  119.00  3.000
 JJA  H19  N99  C15  116.40  3.000
 JJA  C16  N99  C15  123.95  3.000
 JJA  C17  C16  O99  120.67  3.000
 JJA  O99  C16  N99  123.72  3.000
 JJA  C17  C16  N99  115.60  3.000
 JJA  C22  C17  C18  118.82  3.000
 JJA  C22  C17  C16  118.17  3.000
 JJA  C18  C17  C16  123.00  3.000
 JJA  H20  C18  C19  118.39  3.000
 JJA  H20  C18  C17  121.00  3.000
 JJA  C19  C18  C17  120.59  3.000
 JJA  H21  C19  C20  119.84  3.000
 JJA  H21  C19  C18  119.55  3.000
 JJA  C20  C19  C18  120.61  3.000
 JJA  C23  C20  C21  120.65  3.000
 JJA  C21  C20  C19  118.73  3.000
 JJA  C23  C20  C19  120.63  3.000
 JJA  H22  C21  C22  119.63  3.000
 JJA  H22  C21  C20  119.77  3.000
 JJA  C22  C21  C20  120.60  3.000
 JJA  H23  C22  C21  119.48  3.000
 JJA  H23  C22  C17  119.87  3.000
 JJA  C21  C22  C17  120.64  3.000
 JJA  N28  C23  N24  124.97  3.000
 JJA  N28  C23  C20  117.49  3.000
 JJA  N24  C23  C20  117.54  3.000
 JJA  C25  N24  C23  117.31  3.000
 JJA  H24  C25  C26  121.03  3.000
 JJA  H24  C25  N24  116.78  3.000
 JJA  C26  C25  N24  122.19  3.000
 JJA  H25  C26  C27  121.96  3.000
 JJA  H25  C26  C25  122.02  3.000
 JJA  C27  C26  C25  116.02  3.000
 JJA  H26  C27  N28  116.79  3.000
 JJA  H26  C27  C26  121.01  3.000
 JJA  N28  C27  C26  122.20  3.000
 JJA  C27  N28  C23  117.31  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
 JJA  CONST_01  C53  C54  C55  C4      0.00   0.0  0
 JJA  CONST_02  C53  C52  C51  C4      0.00   0.0  0
 JJA  CONST_03  C54  C53  C52  C51     0.00   0.0  0
 JJA  CONST_04  C54  C55  C4   C51     0.00   0.0  0
 JJA  CONST_05  C55  C54  C53  C52     0.00   0.0  0
 JJA  CONST_06  C55  C4   C51  C52     0.00   0.0  0
 JJA  CONST_07  C9   C8   C7   C6      0.00   0.0  0
 JJA  CONST_08  C9   C10  C11  C6      0.00   0.0  0
 JJA  CONST_09  C10  C9   C8   C7      0.00   0.0  0
 JJA  CONST_10  C10  C11  C6   C7      0.00   0.0  0
 JJA  CONST_11  C11  C6   C7   C8      0.00   0.0  0
 JJA  CONST_12  C11  C10  C9   C8      0.00   0.0  0
 JJA  CONST_13  C20  C19  C18  C17     0.00   0.0  0
 JJA  CONST_14  C20  C21  C22  C17     0.00   0.0  0
 JJA  CONST_15  C23  C20  C19  C18   180.00   0.0  0
 JJA  CONST_16  C21  C20  C19  C18     0.00   0.0  0
 JJA  CONST_17  C21  C22  C17  C18     0.00   0.0  0
 JJA  CONST_18  N24  C23  C20  C19     0.00   0.0  0
 JJA  CONST_19  N28  C23  C20  C19   180.00   0.0  0
 JJA  CONST_20  C22  C21  C20  C19     0.00   0.0  0
 JJA  CONST_21  C22  C17  C18  C19     0.00   0.0  0
 JJA  CONST_22  C25  N24  C23  C20   180.00   0.0  0
 JJA  CONST_23  C27  N28  C23  C20   180.00   0.0  0
 JJA  CONST_24  N24  C23  C20  C21   180.00   0.0  0
 JJA  CONST_25  N28  C23  C20  C21     0.00   0.0  0
 JJA  CONST_26  C23  C20  C21  C22   180.00   0.0  0
 JJA  CONST_27  C26  C25  N24  C23     0.00   0.0  0
 JJA  CONST_28  C26  C27  N28  C23     0.00   0.0  0
 JJA  CONST_29  C27  C26  C25  N24     0.00   0.0  0
 JJA  CONST_30  C27  N28  C23  N24     0.00   0.0  0
 JJA  CONST_31  N28  C27  C26  C25     0.00   0.0  0
 JJA  CONST_32  N28  C23  N24  C25     0.00   0.0  0
 JJA  CONST_33  C54  C55  C4   S3    180.00   0.0  0
 JJA  CONST_34  C52  C51  C4   S3    180.00   0.0  0
 JJA  CONST_35  C8   C7   C6   C5    180.00   0.0  0
 JJA  CONST_36  C10  C11  C6   C5    180.00   0.0  0
 JJA  CONST_37  C15  C8   C7   C6    180.00   0.0  0
 JJA  CONST_38  O3   C9   C8   C7    180.00   0.0  0
 JJA  CONST_39  C15  C8   C9   C10   180.00   0.0  0
 JJA  CONST_40  O3   C9   C10  C11   180.00   0.0  0
 JJA  CONST_41  C19  C18  C17  C16   180.00   0.0  0
 JJA  CONST_42  C21  C22  C17  C16   180.00   0.0  0
 JJA  CONST_43  H4   C54  C55  C4    180.00   0.0  0
 JJA  CONST_44  H2   C52  C51  C4    180.00   0.0  0
 JJA  CONST_45  H3   C53  C52  C51   180.00   0.0  0
 JJA  CONST_46  H5   C55  C4   C51   180.00   0.0  0
 JJA  CONST_47  H1   C51  C52  C53   180.00   0.0  0
 JJA  CONST_48  H8   C10  C11  C6    180.00   0.0  0
 JJA  CONST_49  H9   C11  C6   C7    180.00   0.0  0
 JJA  CONST_50  H7   C7   C8   C9    180.00   0.0  0
 JJA  CONST_51  H21  C19  C18  C17   180.00   0.0  0
 JJA  CONST_52  H22  C21  C22  C17   180.00   0.0  0
 JJA  CONST_53  H23  C22  C17  C18   180.00   0.0  0
 JJA  CONST_54  H20  C18  C19  C20   180.00   0.0  0
 JJA  CONST_55  H24  C25  N24  C23   180.00   0.0  0
 JJA  CONST_56  H26  C27  N28  C23   180.00   0.0  0
 JJA  CONST_57  H25  C26  C25  N24   180.00   0.0  0
 JJA  CONST_58  C6   C5   N4   S3    180.00   0.0  0
 JJA  CONST_59  C17  C16  N99  C15   180.00   0.0  0
 JJA  CONST_60  H6   N4   C5   C6      0.00   0.0  0
 JJA  CONST_61  H19  N99  C16  C17     0.00   0.0  0
 JJA  CONST_62  O91  C5   N4   S3      0.00   0.0  0
 JJA  CONST_63  O99  C16  N99  C15     0.00   0.0  0
 JJA  Var_01    C55  C4   S3   O1     11.37  30.0  2
 JJA  Var_02    C7   C6   C5   N4    159.09  30.0  1
 JJA  Var_03    N99  C15  C8   C7   -114.62  30.0  3
 JJA  Var_04    C18  C17  C16  N99    28.54  30.0  2
 JJA  Var_05    C5   N4   S3   C4     63.84  30.0  1
 JJA  Var_06    C16  N99  C15  C8   -122.76  30.0  1
 JJA  Var_07    C13  C12  O3   C9    178.37  30.0  3
 JJA  Var_08    C14  C13  C12  O3    179.45  30.0  1
 JJA  Var_09    H14  C14  C13  C12  -179.39  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
 JJA  plan-1  S3   0.020
 JJA  plan-1  C4   0.020
 JJA  plan-1  C51  0.020
 JJA  plan-1  C52  0.020
 JJA  plan-1  C53  0.020
 JJA  plan-1  C54  0.020
 JJA  plan-1  C55  0.020
 JJA  plan-1  H1   0.020
 JJA  plan-1  H2   0.020
 JJA  plan-1  H3   0.020
 JJA  plan-1  H4   0.020
 JJA  plan-1  H5   0.020
 JJA  plan-2  C5   0.020
 JJA  plan-2  C6   0.020
 JJA  plan-2  C7   0.020
 JJA  plan-2  C8   0.020
 JJA  plan-2  C9   0.020
 JJA  plan-2  C10  0.020
 JJA  plan-2  C11  0.020
 JJA  plan-2  O3   0.020
 JJA  plan-2  C15  0.020
 JJA  plan-2  H7   0.020
 JJA  plan-2  H8   0.020
 JJA  plan-2  H9   0.020
 JJA  plan-3  C16  0.020
 JJA  plan-3  C17  0.020
 JJA  plan-3  C18  0.020
 JJA  plan-3  C19  0.020
 JJA  plan-3  C20  0.020
 JJA  plan-3  C21  0.020
 JJA  plan-3  C22  0.020
 JJA  plan-3  C23  0.020
 JJA  plan-3  H20  0.020
 JJA  plan-3  H21  0.020
 JJA  plan-3  H22  0.020
 JJA  plan-3  H23  0.020
 JJA  plan-4  C20  0.020
 JJA  plan-4  C23  0.020
 JJA  plan-4  N24  0.020
 JJA  plan-4  C25  0.020
 JJA  plan-4  C26  0.020
 JJA  plan-4  C27  0.020
 JJA  plan-4  N28  0.020
 JJA  plan-4  H24  0.020
 JJA  plan-4  H25  0.020
 JJA  plan-4  H26  0.020
 JJA  plan-5  S3   0.020
 JJA  plan-5  N4   0.020
 JJA  plan-5  C5   0.020
 JJA  plan-5  O91  0.020
 JJA  plan-5  C6   0.020
 JJA  plan-5  H6   0.020
 JJA  plan-6  C15  0.020
 JJA  plan-6  N99  0.020
 JJA  plan-6  C16  0.020
 JJA  plan-6  O99  0.020
 JJA  plan-6  C17  0.020
 JJA  plan-6  H19  0.020

