# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 11:37:04 2020
#   Inital geometry file: a 159 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1Nc2ccc3ccc(C[NH2+]Cc4ccc5ccc(NC(=O)OCCCNCCCO1)nc5n4)nc3n2
#
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
 J4H  J4H  'None                     '  ligand  67  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 OK
;

data_comp_J4H
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
 J4H  N1   N  NH1   0  -0.756   4.4751   1.1944   0.6048
 J4H  C2   C  CR6   0   0.531   4.4970  -0.1671   0.3808
 J4H  O2   O  O     0  -0.456  -2.0516   1.9395   0.3838
 J4H  N3   N  NT2   1  -0.668  -0.1660  -3.9747  -0.1830
 J4H  C4   C  CR66  0  -0.037   4.6998  -2.8516  -0.0460
 J4H  O4   O  O2    0  -0.485   3.8274   3.2691   0.8879
 J4H  N5   N  NH1   0  -0.756  -4.3199   1.6060   0.5682
 J4H  C6   C  CR16  0  -0.311   3.4908  -4.8921  -0.3238
 J4H  C1   C  C     0   0.743   3.3952   2.0394   0.6073
 J4H  C10  C  CR6   0   0.218  -2.6514  -3.9022  -0.1424
 J4H  C11  C  CR66  0   0.336  -3.6203  -1.8461   0.0822
 J4H  C12  C  CR66  0  -0.037  -4.9091  -2.4046  -0.0737
 J4H  C13  C  CR16  0  -0.183  -5.0229  -3.7901  -0.2794
 J4H  C14  C  CR16  0  -0.311  -3.8898  -4.5506  -0.3146
 J4H  C15  C  CR16  0  -0.173  -6.0169  -1.5298  -0.0072
 J4H  C16  C  CR16  0  -0.392  -5.8060  -0.2064   0.2038
 J4H  C17  C  CR6   0   0.532  -4.4651   0.2522   0.3458
 J4H  C18  C  C     0   0.742  -3.1653   2.3456   0.5872
 J4H  C19  C  CH2   0  -0.186  -2.4336   4.5789   0.8366
 J4H  C20  C  CH2   0  -0.487  -2.2006   5.1103  -0.5700
 J4H  C21  C  CH2   0  -0.281  -0.9243   5.9382  -0.6499
 J4H  C22  C  CH2   0  -0.282   1.4982   5.8203  -0.6504
 J4H  C23  C  CH2   0  -0.487   2.6874   4.8713  -0.5685
 J4H  C24  C  CH2   0  -0.186   2.8704   4.3310   0.8423
 J4H  C25  C  CR16  0  -0.172   5.8827  -2.0844   0.0471
 J4H  C26  C  CR16  0  -0.392   5.7920  -0.7480   0.2626
 J4H  C3   C  CR66  0   0.336   3.4660  -2.1768   0.0908
 J4H  C5   C  CR16  0  -0.183   4.6887  -4.2403  -0.2618
 J4H  C7   C  CR6   0   0.218   2.3150  -4.1328  -0.1661
 J4H  C8   C  CH2   0  -0.318   1.0103  -4.8723  -0.2040
 J4H  C9   C  CH2   0  -0.318  -1.4202  -4.7592  -0.1487
 J4H  N2   N  N     0  -0.441   3.3872  -0.8481   0.2999
 J4H  N4   N  N     0  -0.455  -2.5113  -2.6166   0.0431
 J4H  N6   N  N     0  -0.442  -3.4222  -0.5296   0.2879
 J4H  N7   N  N     0  -0.456   2.2912  -2.8411   0.0282
 J4H  N8   N  NH1   0  -0.593   0.2484   5.0848  -0.6802
 J4H  O1   O  O     0  -0.455   2.2503   1.7388   0.3940
 J4H  O3   O  O2    0  -0.484  -3.4836   3.6083   0.8723
 J4H  H1   H  HNH1  0   0.428   5.3753   1.6291   0.7467
 J4H  H2   H  HNT2  0   0.467  -0.1173  -3.3403   0.6182
 J4H  H3   H  HNT2  0   0.470  -0.1547  -3.3619  -1.0013
 J4H  H4   H  HNH1  0   0.428  -5.1775   2.1246   0.6910
 J4H  H5   H  HCR6  0   0.282   3.4344  -5.9597  -0.4869
 J4H  H6   H  HCR6  0   0.283  -6.0004  -4.2381  -0.4077
 J4H  H7   H  HCR6  0   0.282  -3.9309  -5.6202  -0.4698
 J4H  H8   H  HCR6  0   0.284  -7.0200  -1.9190  -0.1253
 J4H  H9   H  HCR6  0   0.293  -6.6308   0.4911   0.2598
 J4H  H10  H  HCH2  0   0.230  -1.5273   4.1585   1.2754
 J4H  H11  H  HCH2  0   0.260  -2.7688   5.3833   1.4904
 J4H  H12  H  HCH2  0   0.240  -2.1231   4.2896  -1.2873
 J4H  H13  H  HCH2  0   0.248  -3.0554   5.7200  -0.8687
 J4H  H14  H  HCH2  0   0.235  -0.9382   6.5289  -1.5695
 J4H  H15  H  HCH2  0   0.195  -0.9009   6.6656   0.1786
 J4H  H16  H  HCH2  0   0.195   1.5470   6.5469   0.1779
 J4H  H17  H  HCH2  0   0.235   1.5687   6.4070  -1.5701
 J4H  H18  H  HCH2  0   0.240   2.5283   4.0582  -1.2808
 J4H  H19  H  HCH2  0   0.248   3.5972   5.3924  -0.8724
 J4H  H20  H  HCH2  0   0.230   1.9292   3.9994   1.2842
 J4H  H21  H  HCH2  0   0.259   3.2776   5.1073   1.4892
 J4H  H22  H  HCR6  0   0.284   6.8471  -2.5652  -0.0553
 J4H  H23  H  HCR6  0   0.293   6.6768  -0.1306   0.3398
 J4H  H24  H  HCR6  0   0.283   5.6224  -4.7766  -0.3761
 J4H  H25  H  HCH2  0   0.326   0.9299  -5.5364   0.6567
 J4H  H26  H  HCH2  0   0.324   0.9407  -5.4836  -1.1031
 J4H  H27  H  HCH2  0   0.322  -1.4171  -5.4206  -1.0137
 J4H  H28  H  HCH2  0   0.328  -1.3916  -5.3810   0.7469
 J4H  H29  H  HNH1  0   0.335   0.2169   4.4366   0.0969

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
 J4H  C20  C19  single    1.522  0.020  1.522
 J4H  C20  C21  single    1.523  0.020  1.523
 J4H  C19  O3   single    1.430  0.020  1.430
 J4H  C21  N8   single    1.451  0.020  1.451
 J4H  O2   C18  double    1.203  0.020  1.203
 J4H  O3   C18  single    1.333  0.020  1.333
 J4H  C22  N8   single    1.451  0.020  1.451
 J4H  C22  C23  single    1.524  0.020  1.524
 J4H  C18  N5   single    1.371  0.020  1.371
 J4H  C16  C15  aromatic  1.357  0.020  1.357
 J4H  C16  C17  aromatic  1.424  0.020  1.424
 J4H  N5   C17  single    1.380  0.020  1.380
 J4H  C23  C24  single    1.522  0.020  1.522
 J4H  C15  C12  aromatic  1.413  0.020  1.413
 J4H  C17  N6   aromatic  1.305  0.020  1.305
 J4H  C24  O4   single    1.430  0.020  1.430
 J4H  O4   C1   single    1.333  0.020  1.333
 J4H  C12  C11  aromatic  1.413  0.020  1.413
 J4H  C12  C13  aromatic  1.405  0.020  1.405
 J4H  N6   C11  aromatic  1.347  0.020  1.347
 J4H  C11  N4   aromatic  1.351  0.020  1.351
 J4H  C13  C14  aromatic  1.365  0.020  1.365
 J4H  C1   O1   double    1.203  0.020  1.203
 J4H  C1   N1   single    1.371  0.020  1.371
 J4H  N1   C2   single    1.380  0.020  1.380
 J4H  N4   C10  aromatic  1.306  0.020  1.306
 J4H  C14  C10  aromatic  1.408  0.020  1.408
 J4H  C10  C9   single    1.500  0.020  1.500
 J4H  C2   N2   aromatic  1.305  0.020  1.305
 J4H  C2   C26  aromatic  1.424  0.020  1.424
 J4H  N2   C3   aromatic  1.347  0.020  1.347
 J4H  C26  C25  aromatic  1.357  0.020  1.357
 J4H  C9   N3   single    1.480  0.020  1.480
 J4H  C3   N7   aromatic  1.351  0.020  1.351
 J4H  C3   C4   aromatic  1.413  0.020  1.413
 J4H  N7   C7   aromatic  1.306  0.020  1.306
 J4H  N3   C8   single    1.480  0.020  1.480
 J4H  C25  C4   aromatic  1.413  0.020  1.413
 J4H  C4   C5   aromatic  1.405  0.020  1.405
 J4H  C7   C8   single    1.500  0.020  1.500
 J4H  C7   C6   aromatic  1.409  0.020  1.409
 J4H  C5   C6   aromatic  1.365  0.020  1.365
 J4H  N1   H1   single    0.860  0.020  1.020
 J4H  N3   H2   single    0.890  0.020  1.040
 J4H  N3   H3   single    0.890  0.020  1.040
 J4H  N5   H4   single    0.860  0.020  1.020
 J4H  C6   H5   single    0.930  0.020  1.080
 J4H  C13  H6   single    0.930  0.020  1.080
 J4H  C14  H7   single    0.930  0.020  1.080
 J4H  C15  H8   single    0.930  0.020  1.080
 J4H  C16  H9   single    0.930  0.020  1.080
 J4H  C19  H10  single    0.970  0.020  1.090
 J4H  C19  H11  single    0.970  0.020  1.090
 J4H  C20  H12  single    0.970  0.020  1.090
 J4H  C20  H13  single    0.970  0.020  1.090
 J4H  C21  H14  single    0.970  0.020  1.090
 J4H  C21  H15  single    0.970  0.020  1.090
 J4H  C22  H16  single    0.970  0.020  1.090
 J4H  C22  H17  single    0.970  0.020  1.090
 J4H  C23  H18  single    0.970  0.020  1.090
 J4H  C23  H19  single    0.970  0.020  1.090
 J4H  C24  H20  single    0.970  0.020  1.090
 J4H  C24  H21  single    0.970  0.020  1.090
 J4H  C25  H22  single    0.930  0.020  1.080
 J4H  C26  H23  single    0.930  0.020  1.080
 J4H  C5   H24  single    0.930  0.020  1.080
 J4H  C8   H25  single    0.970  0.020  1.090
 J4H  C8   H26  single    0.970  0.020  1.090
 J4H  C9   H27  single    0.970  0.020  1.090
 J4H  C9   H28  single    0.970  0.020  1.090
 J4H  N8   H29  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
 J4H  H1   N1   C1   115.88  3.000
 J4H  H1   N1   C2   115.69  3.000
 J4H  C1   N1   C2   128.37  3.000
 J4H  N2   C2   C26  123.74  3.000
 J4H  C26  C2   N1   115.49  3.000
 J4H  N2   C2   N1   120.77  3.000
 J4H  H3   N3   H2   104.75  3.000
 J4H  H3   N3   C9   110.22  3.000
 J4H  H2   N3   C9   110.55  3.000
 J4H  H3   N3   C8   110.08  3.000
 J4H  H2   N3   C8   110.46  3.000
 J4H  C9   N3   C8   110.64  3.000
 J4H  C5   C4   C3   118.68  3.000
 J4H  C5   C4   C25  123.59  3.000
 J4H  C3   C4   C25  117.73  3.000
 J4H  C24  O4   C1   117.46  3.000
 J4H  H4   N5   C18  115.88  3.000
 J4H  H4   N5   C17  115.74  3.000
 J4H  C18  N5   C17  128.32  3.000
 J4H  H5   C6   C7   120.36  3.000
 J4H  H5   C6   C5   121.60  3.000
 J4H  C7   C6   C5   118.04  3.000
 J4H  O1   C1   O4   125.20  3.000
 J4H  O1   C1   N1   126.54  3.000
 J4H  O4   C1   N1   108.26  3.000
 J4H  N4   C10  C9   118.34  3.000
 J4H  C9   C10  C14  117.27  3.000
 J4H  N4   C10  C14  124.38  3.000
 J4H  N6   C11  N4   116.17  3.000
 J4H  N4   C11  C12  121.34  3.000
 J4H  N6   C11  C12  122.49  3.000
 J4H  C15  C12  C13  123.62  3.000
 J4H  C13  C12  C11  118.66  3.000
 J4H  C15  C12  C11  117.71  3.000
 J4H  H6   C13  C14  121.05  3.000
 J4H  H6   C13  C12  119.89  3.000
 J4H  C14  C13  C12  119.06  3.000
 J4H  H7   C14  C13  121.54  3.000
 J4H  H7   C14  C10  120.41  3.000
 J4H  C13  C14  C10  118.05  3.000
 J4H  H8   C15  C16  120.78  3.000
 J4H  H8   C15  C12  119.92  3.000
 J4H  C16  C15  C12  119.30  3.000
 J4H  H9   C16  C17  120.34  3.000
 J4H  H9   C16  C15  121.24  3.000
 J4H  C17  C16  C15  118.42  3.000
 J4H  N6   C17  C16  123.73  3.000
 J4H  N6   C17  N5   120.73  3.000
 J4H  C16  C17  N5   115.54  3.000
 J4H  O3   C18  N5   108.23  3.000
 J4H  N5   C18  O2   126.53  3.000
 J4H  O3   C18  O2   125.24  3.000
 J4H  H11  C19  H10  107.38  3.000
 J4H  H11  C19  O3   105.08  3.000
 J4H  H10  C19  O3   109.77  3.000
 J4H  H11  C19  C20  110.12  3.000
 J4H  H10  C19  C20  112.28  3.000
 J4H  O3   C19  C20  111.87  3.000
 J4H  H13  C20  H12  107.19  3.000
 J4H  H13  C20  C21  109.76  3.000
 J4H  H12  C20  C21  108.32  3.000
 J4H  H13  C20  C19  109.16  3.000
 J4H  H12  C20  C19  110.82  3.000
 J4H  C21  C20  C19  111.50  3.000
 J4H  H15  C21  H14  106.02  3.000
 J4H  H15  C21  N8   112.74  3.000
 J4H  H14  C21  N8   108.09  3.000
 J4H  H15  C21  C20  109.69  3.000
 J4H  H14  C21  C20  109.10  3.000
 J4H  N8   C21  C20  111.01  3.000
 J4H  H17  C22  H16  105.99  3.000
 J4H  H17  C22  N8   108.09  3.000
 J4H  H16  C22  N8   112.80  3.000
 J4H  H17  C22  C23  109.22  3.000
 J4H  H16  C22  C23  109.60  3.000
 J4H  N8   C22  C23  110.96  3.000
 J4H  H19  C23  H18  107.16  3.000
 J4H  H19  C23  C24  109.11  3.000
 J4H  H18  C23  C24  110.96  3.000
 J4H  H19  C23  C22  109.76  3.000
 J4H  H18  C23  C22  108.35  3.000
 J4H  C24  C23  C22  111.40  3.000
 J4H  H21  C24  H20  107.36  3.000
 J4H  H21  C24  C23  110.03  3.000
 J4H  H20  C24  C23  112.31  3.000
 J4H  H21  C24  O4   105.07  3.000
 J4H  H20  C24  O4   109.79  3.000
 J4H  C23  C24  O4   111.94  3.000
 J4H  H22  C25  C26  120.81  3.000
 J4H  H22  C25  C4   119.90  3.000
 J4H  C26  C25  C4   119.30  3.000
 J4H  H23  C26  C25  121.26  3.000
 J4H  H23  C26  C2   120.33  3.000
 J4H  C25  C26  C2   118.41  3.000
 J4H  N7   C3   N2   116.18  3.000
 J4H  N7   C3   C4   121.33  3.000
 J4H  N2   C3   C4   122.48  3.000
 J4H  H24  C5   C6   121.03  3.000
 J4H  H24  C5   C4   119.92  3.000
 J4H  C6   C5   C4   119.06  3.000
 J4H  N7   C7   C8   118.38  3.000
 J4H  C8   C7   C6   117.23  3.000
 J4H  N7   C7   C6   124.39  3.000
 J4H  H26  C8   H25  107.76  3.000
 J4H  H26  C8   C7   110.67  3.000
 J4H  H25  C8   C7   110.14  3.000
 J4H  H26  C8   N3   107.54  3.000
 J4H  H25  C8   N3   107.44  3.000
 J4H  C7   C8   N3   113.08  3.000
 J4H  H28  C9   H27  107.81  3.000
 J4H  H28  C9   C10  110.10  3.000
 J4H  H27  C9   C10  110.65  3.000
 J4H  H28  C9   N3   107.40  3.000
 J4H  H27  C9   N3   107.54  3.000
 J4H  C10  C9   N3   113.13  3.000
 J4H  C3   N2   C2   118.34  3.000
 J4H  C11  N4   C10  118.51  3.000
 J4H  C17  N6   C11  118.35  3.000
 J4H  C7   N7   C3   118.50  3.000
 J4H  H29  N8   C22  109.61  3.000
 J4H  H29  N8   C21  109.60  3.000
 J4H  C22  N8   C21  113.44  3.000
 J4H  C19  O3   C18  117.53  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
 J4H  CONST_01  N7   C3   N2   C2    180.00   0.0  0
 J4H  CONST_02  C4   C3   N2   C2      0.00   0.0  0
 J4H  CONST_03  C4   C25  C26  C2      0.00   0.0  0
 J4H  CONST_04  C7   N7   C3   C4      0.00   0.0  0
 J4H  CONST_05  C7   C6   C5   C4      0.00   0.0  0
 J4H  CONST_06  C3   N7   C7   C6      0.00   0.0  0
 J4H  CONST_07  C3   C4   C5   C6      0.00   0.0  0
 J4H  CONST_08  C25  C4   C5   C6    180.00   0.0  0
 J4H  CONST_09  C12  C11  N4   C10     0.00   0.0  0
 J4H  CONST_10  N6   C11  N4   C10   180.00   0.0  0
 J4H  CONST_11  C12  C13  C14  C10     0.00   0.0  0
 J4H  CONST_12  C16  C15  C12  C11     0.00   0.0  0
 J4H  CONST_13  C14  C13  C12  C11     0.00   0.0  0
 J4H  CONST_14  C16  C17  N6   C11     0.00   0.0  0
 J4H  CONST_15  C14  C10  N4   C11     0.00   0.0  0
 J4H  CONST_16  C17  C16  C15  C12     0.00   0.0  0
 J4H  CONST_17  C17  N6   C11  C12     0.00   0.0  0
 J4H  CONST_18  C16  C15  C12  C13   180.00   0.0  0
 J4H  CONST_19  N6   C11  C12  C13   180.00   0.0  0
 J4H  CONST_20  N4   C11  C12  C13     0.00   0.0  0
 J4H  CONST_21  N4   C10  C14  C13     0.00   0.0  0
 J4H  CONST_22  C15  C12  C13  C14   180.00   0.0  0
 J4H  CONST_23  N6   C17  C16  C15     0.00   0.0  0
 J4H  CONST_24  N6   C11  C12  C15     0.00   0.0  0
 J4H  CONST_25  N4   C11  C12  C15   180.00   0.0  0
 J4H  CONST_26  N4   C11  N6   C17   180.00   0.0  0
 J4H  CONST_27  N2   C2   C26  C25     0.00   0.0  0
 J4H  CONST_28  N2   C3   C4   C25     0.00   0.0  0
 J4H  CONST_29  N7   C3   C4   C25   180.00   0.0  0
 J4H  CONST_30  C3   N2   C2   C26     0.00   0.0  0
 J4H  CONST_31  C3   C4   C25  C26     0.00   0.0  0
 J4H  CONST_32  C5   C4   C25  C26   180.00   0.0  0
 J4H  CONST_33  N2   C3   C4   C5    180.00   0.0  0
 J4H  CONST_34  N7   C3   C4   C5      0.00   0.0  0
 J4H  CONST_35  N7   C7   C6   C5      0.00   0.0  0
 J4H  CONST_36  N2   C3   N7   C7    180.00   0.0  0
 J4H  CONST_37  O4   C1   N1   C2    180.00   0.0  0
 J4H  CONST_38  N2   C2   N1   C1      0.00   0.0  0
 J4H  CONST_39  C26  C2   N1   C1    180.00   0.0  0
 J4H  CONST_40  C18  N5   C17  C16   180.00   0.0  0
 J4H  CONST_41  O3   C18  N5   C17   180.00   0.0  0
 J4H  CONST_42  N6   C17  N5   C18     0.00   0.0  0
 J4H  CONST_43  O1   C1   N1   C2      0.00   0.0  0
 J4H  CONST_44  C17  N5   C18  O2      0.00   0.0  0
 J4H  CONST_45  H23  C26  C2   N1      0.00   0.0  0
 J4H  CONST_46  H22  C25  C26  C2    180.00   0.0  0
 J4H  CONST_47  H5   C6   C5   C4    180.00   0.0  0
 J4H  CONST_48  H9   C16  C17  N5      0.00   0.0  0
 J4H  CONST_49  H6   C13  C14  C10   180.00   0.0  0
 J4H  CONST_50  H8   C15  C12  C11   180.00   0.0  0
 J4H  CONST_51  H7   C14  C13  C12   180.00   0.0  0
 J4H  CONST_52  H24  C5   C4   C25     0.00   0.0  0
 J4H  CONST_53  H4   N5   C17  C16     0.00   0.0  0
 J4H  CONST_54  H1   N1   C2   C26     0.00   0.0  0
 J4H  Var_01    N4   C10  C9   N3    -10.49  30.0  1
 J4H  Var_02    N7   C7   C8   N3      7.43  30.0  1
 J4H  Var_03    C22  C23  C24  O4    169.84  30.0  1
 J4H  Var_04    C23  C24  O4   C1    -84.50  30.0  1
 J4H  Var_05    C8   N3   C9   C10  -179.32  30.0  1
 J4H  Var_06    C20  C19  O3   C18    84.73  30.0  1
 J4H  Var_07    N8   C21  C20  C19    77.11  30.0  1
 J4H  Var_08    C22  N8   C21  C20  -175.44  30.0  1
 J4H  Var_09    O3   C19  C20  C21  -169.36  30.0  1
 J4H  Var_10    C23  C22  N8   C21   175.34  30.0  1
 J4H  Var_11    N8   C22  C23  C24   -77.52  30.0  1
 J4H  Var_12    C9   N3   C8   C7   -176.97  30.0  1

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
 J4H  plan-1  N1   0.020
 J4H  plan-1  C2   0.020
 J4H  plan-1  C4   0.020
 J4H  plan-1  C6   0.020
 J4H  plan-1  C25  0.020
 J4H  plan-1  C26  0.020
 J4H  plan-1  C3   0.020
 J4H  plan-1  C5   0.020
 J4H  plan-1  C7   0.020
 J4H  plan-1  C8   0.020
 J4H  plan-1  N2   0.020
 J4H  plan-1  N7   0.020
 J4H  plan-1  H5   0.020
 J4H  plan-1  H22  0.020
 J4H  plan-1  H23  0.020
 J4H  plan-1  H24  0.020
 J4H  plan-2  N5   0.020
 J4H  plan-2  C10  0.020
 J4H  plan-2  C11  0.020
 J4H  plan-2  C12  0.020
 J4H  plan-2  C13  0.020
 J4H  plan-2  C14  0.020
 J4H  plan-2  C15  0.020
 J4H  plan-2  C16  0.020
 J4H  plan-2  C17  0.020
 J4H  plan-2  C9   0.020
 J4H  plan-2  N4   0.020
 J4H  plan-2  N6   0.020
 J4H  plan-2  H6   0.020
 J4H  plan-2  H7   0.020
 J4H  plan-2  H8   0.020
 J4H  plan-2  H9   0.020
 J4H  plan-3  N1   0.020
 J4H  plan-3  C2   0.020
 J4H  plan-3  C1   0.020
 J4H  plan-3  H1   0.020
 J4H  plan-4  N5   0.020
 J4H  plan-4  C17  0.020
 J4H  plan-4  C18  0.020
 J4H  plan-4  H4   0.020
 J4H  plan-5  O2   0.020
 J4H  plan-5  N5   0.020
 J4H  plan-5  C18  0.020
 J4H  plan-5  O3   0.020
 J4H  plan-6  N1   0.020
 J4H  plan-6  O4   0.020
 J4H  plan-6  C1   0.020
 J4H  plan-6  O1   0.020

