# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 01:28:43 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: 5-azanyl-3-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2
#
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
 JEH  JEH  5-azanyl-3-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile  ligand  65  34  .  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_JEH
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
 JEH  C10  C  CR16  0  -0.345   3.2167   0.7942  -0.5153
 JEH  C13  C  CR16  0  -0.328   4.7313   2.4135   1.2405
 JEH  C15  C  CR15  0  -0.427   3.2274   4.3156   0.2857
 JEH  C20  C  CR16  0  -0.281  -0.9895   2.7318  -0.5082
 JEH  C21  C  CR16  0  -0.272  -2.0486   2.2125   0.2145
 JEH  C22  C  CR6   0   0.097  -2.2682   0.8361   0.2676
 JEH  C26  C  CH2   0  -0.297  -6.2891  -0.8820   1.4782
 JEH  C28  C  CH1   0  -0.043  -7.1951  -2.6380   0.0728
 JEH  C02  C  CR5   0   0.622   5.3750  -3.2494   0.1873
 JEH  N03  N  NR15  0  -0.491   4.0737  -3.2608  -0.1144
 JEH  N04  N  N     0  -0.298   3.5064  -2.0381  -0.1082
 JEH  C05  C  CR5   0   0.322   4.4640  -1.2007   0.2008
 JEH  C06  C  CR5   0  -0.289   5.6892  -1.9033   0.4062
 JEH  C07  C  CSP   0  -0.037   6.9731  -1.4132   0.6780
 JEH  N08  N  NS    0  -0.267   8.0413  -1.0314   0.9024
 JEH  C09  C  CR6   0   0.043   4.2153   0.2406   0.2747
 JEH  C11  C  CR56  0   0.408   2.9859   2.1604  -0.4162
 JEH  C12  C  CR56  0   0.051   3.7302   2.9907   0.4527
 JEH  C14  C  CR16  0  -0.336   4.9620   1.0569   1.1492
 JEH  C16  C  CR15  0  -0.022   2.2337   4.2379  -0.6464
 JEH  N17  N  NR5   0  -0.516   2.0887   2.9489  -1.0831
 JEH  C18  C  CH2   0  -0.437   1.0438   2.4720  -1.9661
 JEH  C19  C  CR6   0   0.131  -0.1229   1.8917  -1.2076
 JEH  N24  N  NT    0  -0.403  -4.6878   0.8255   0.6116
 JEH  C25  C  CH2   0  -0.330  -5.7893   0.5570   1.5173
 JEH  N27  N  NT    0  -0.417  -6.6865  -1.2654   0.1305
 JEH  C29  C  CH3   0  -0.683  -8.3779  -2.8354   1.0194
 JEH  C30  C  CH3   0  -0.682  -7.6338  -3.0154  -1.3400
 JEH  C31  C  CH2   0  -0.295  -5.5737  -1.0475  -0.7839
 JEH  C32  C  CH2   0  -0.325  -5.0733   0.3911  -0.7195
 JEH  C33  C  CR16  0  -0.294  -1.4106   0.0018  -0.4360
 JEH  C34  C  CR16  0  -0.299  -0.3486   0.5232  -1.1679
 JEH  H1   H  HCR6  0   0.255   2.6549   0.1684  -1.1953
 JEH  H2   H  HCR6  0   0.251   5.3132   3.0197   1.9231
 JEH  H3   H  HCR5  0   0.250   3.5617   5.2106   0.7853
 JEH  H4   H  HCR6  0   0.247  -0.8370   3.8049  -0.5336
 JEH  H5   H  HCR6  0   0.247  -2.7181   2.8796   0.7435
 JEH  H6   H  HCH2  0   0.190  -5.5157  -1.5614   1.8798
 JEH  H7   H  HCH2  0   0.243  -7.1432  -0.9505   2.1516
 JEH  H8   H  HCH1  0   0.183  -6.3990  -3.3438   0.3758
 JEH  H9   H  HNH2  0   0.409   5.7226  -5.2424   0.2535
 JEH  H10  H  HNH2  0   0.408   7.0257  -4.2802   0.7072
 JEH  H11  H  HNR5  0   0.429   3.5077  -4.0697  -0.3189
 JEH  H12  H  HCR6  0   0.248   5.7189   0.6128   1.7822
 JEH  H13  H  HCR5  0   0.287   1.6081   5.0197  -1.0493
 JEH  H14  H  HCH2  0   0.290   0.7236   3.3156  -2.5779
 JEH  H15  H  HCH2  0   0.282   1.4687   1.7325  -2.6468
 JEH  H16  H  HCH2  0   0.219  -3.3681  -0.8168   1.0432
 JEH  H17  H  HCH2  0   0.251  -3.2972   0.5679   2.1136
 JEH  H18  H  HCH2  0   0.230  -6.6181   1.2213   1.2502
 JEH  H19  H  HCH2  0   0.238  -5.4929   0.8102   2.5377
 JEH  H20  H  HCH3  0   0.232  -8.8221  -3.8170   0.8538
 JEH  H21  H  HCH3  0   0.234  -8.0990  -2.7877   2.0710
 JEH  H22  H  HCH3  0   0.220  -9.1481  -2.0833   0.8358
 JEH  H23  H  HCH3  0   0.234  -6.8104  -3.0569  -2.0512
 JEH  H24  H  HCH3  0   0.232  -8.0911  -4.0048  -1.3279
 JEH  H25  H  HCH3  0   0.219  -8.3757  -2.3079  -1.7171
 JEH  H26  H  HCH2  0   0.186  -4.7447  -1.7516  -0.5873
 JEH  H27  H  HCH2  0   0.230  -5.8703   1.0528  -1.0739
 JEH  H28  H  HCR6  0   0.249  -1.5720  -1.0699  -0.4190
 JEH  H29  H  HCR6  0   0.252   0.2978  -0.1498  -1.7192
 JEH  H30  H  HCH2  0   0.243  -5.8934  -1.2297  -1.8099
 JEH  H31  H  HCH2  0   0.243  -4.2333   0.5104  -1.4068
 JEH  C23  C  CH2   0  -0.351  -3.4185   0.2814   1.0645
 JEH  N01  N  NH2   0  -0.843   6.1677  -4.3412   0.1832

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
 JEH  C29  C28  single    1.528  0.020  1.528
 JEH  C31  C32  single    1.524  0.020  1.524
 JEH  C31  N27  single    1.457  0.020  1.457
 JEH  C32  N24  single    1.452  0.020  1.452
 JEH  C28  N27  single    1.465  0.020  1.465
 JEH  C28  C30  single    1.527  0.020  1.527
 JEH  N27  C26  single    1.456  0.020  1.456
 JEH  N24  C23  single    1.453  0.020  1.453
 JEH  N24  C25  single    1.451  0.020  1.451
 JEH  C23  C22  single    1.505  0.020  1.505
 JEH  C26  C25  single    1.524  0.020  1.524
 JEH  C21  C22  aromatic  1.395  0.020  1.395
 JEH  C21  C20  aromatic  1.383  0.020  1.383
 JEH  C22  C33  aromatic  1.388  0.020  1.388
 JEH  C20  C19  aromatic  1.395  0.020  1.395
 JEH  C33  C34  aromatic  1.391  0.020  1.391
 JEH  C19  C34  aromatic  1.388  0.020  1.388
 JEH  C19  C18  single    1.508  0.020  1.508
 JEH  C16  C15  aromatic  1.365  0.020  1.365
 JEH  C16  N17  aromatic  1.369  0.020  1.369
 JEH  C15  C12  aromatic  1.427  0.020  1.427
 JEH  N17  C18  single    1.449  0.020  1.449
 JEH  N17  C11  aromatic  1.368  0.020  1.368
 JEH  C12  C11  aromatic  1.414  0.020  1.414
 JEH  C12  C13  aromatic  1.399  0.020  1.399
 JEH  C11  C10  aromatic  1.389  0.020  1.389
 JEH  C13  C14  aromatic  1.379  0.020  1.379
 JEH  C10  C09  aromatic  1.388  0.020  1.388
 JEH  C14  C09  aromatic  1.410  0.020  1.410
 JEH  C09  C05  single    1.465  0.020  1.465
 JEH  N04  C05  aromatic  1.309  0.020  1.309
 JEH  N04  N03  aromatic  1.348  0.020  1.348
 JEH  C05  C06  aromatic  1.427  0.020  1.427
 JEH  C06  C07  single    1.401  0.020  1.401
 JEH  C06  C02  aromatic  1.400  0.020  1.400
 JEH  N03  C02  aromatic  1.336  0.020  1.336
 JEH  C07  N08  triple    1.156  0.020  1.156
 JEH  C02  N01  single    1.349  0.020  1.349
 JEH  C10  H1   single    0.930  0.020  1.080
 JEH  C13  H2   single    0.930  0.020  1.080
 JEH  C15  H3   single    0.930  0.020  1.080
 JEH  C20  H4   single    0.930  0.020  1.080
 JEH  C21  H5   single    0.930  0.020  1.080
 JEH  C26  H6   single    0.970  0.020  1.090
 JEH  C26  H7   single    0.970  0.020  1.090
 JEH  C28  H8   single    0.970  0.020  1.090
 JEH  N01  H9   single    0.890  0.020  1.040
 JEH  N01  H10  single    0.890  0.020  1.040
 JEH  N03  H11  single    0.860  0.020  1.020
 JEH  C14  H12  single    0.930  0.020  1.080
 JEH  C16  H13  single    0.930  0.020  1.080
 JEH  C18  H14  single    0.970  0.020  1.090
 JEH  C18  H15  single    0.970  0.020  1.090
 JEH  C23  H16  single    0.970  0.020  1.090
 JEH  C23  H17  single    0.970  0.020  1.090
 JEH  C25  H18  single    0.970  0.020  1.090
 JEH  C25  H19  single    0.970  0.020  1.090
 JEH  C29  H20  single    0.970  0.020  1.090
 JEH  C29  H21  single    0.970  0.020  1.090
 JEH  C29  H22  single    0.970  0.020  1.090
 JEH  C30  H23  single    0.970  0.020  1.090
 JEH  C30  H24  single    0.970  0.020  1.090
 JEH  C30  H25  single    0.970  0.020  1.090
 JEH  C31  H26  single    0.970  0.020  1.090
 JEH  C32  H27  single    0.970  0.020  1.090
 JEH  C33  H28  single    0.930  0.020  1.080
 JEH  C34  H29  single    0.930  0.020  1.080
 JEH  C31  H30  single    0.970  0.020  1.090
 JEH  C32  H31  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
 JEH  H1   C10  C11  121.84  3.000
 JEH  H1   C10  C09  120.05  3.000
 JEH  C11  C10  C09  118.10  3.000
 JEH  H2   C13  C14  120.18  3.000
 JEH  H2   C13  C12  120.58  3.000
 JEH  C14  C13  C12  119.24  3.000
 JEH  H3   C15  C16  126.12  3.000
 JEH  H3   C15  C12  127.40  3.000
 JEH  C16  C15  C12  106.48  3.000
 JEH  H4   C20  C19  119.80  3.000
 JEH  H4   C20  C21  119.44  3.000
 JEH  C19  C20  C21  120.76  3.000
 JEH  H5   C21  C22  119.46  3.000
 JEH  H5   C21  C20  119.82  3.000
 JEH  C22  C21  C20  120.72  3.000
 JEH  C33  C22  C23  121.27  3.000
 JEH  C33  C22  C21  118.46  3.000
 JEH  C23  C22  C21  120.27  3.000
 JEH  H7   C26  H6   106.58  3.000
 JEH  H7   C26  N27  109.96  3.000
 JEH  H6   C26  N27  111.44  3.000
 JEH  H7   C26  C25  107.49  3.000
 JEH  H6   C26  C25  109.98  3.000
 JEH  N27  C26  C25  111.21  3.000
 JEH  H8   C28  C30  107.61  3.000
 JEH  H8   C28  C29  107.76  3.000
 JEH  C30  C28  C29  108.60  3.000
 JEH  H8   C28  N27  109.70  3.000
 JEH  C30  C28  N27  111.58  3.000
 JEH  C29  C28  N27  111.44  3.000
 JEH  C06  C02  N03  105.20  3.000
 JEH  N03  C02  N01  124.39  3.000
 JEH  C06  C02  N01  130.30  3.000
 JEH  H11  N03  N04  119.51  3.000
 JEH  H11  N03  C02  126.83  3.000
 JEH  N04  N03  C02  113.65  3.000
 JEH  C05  N04  N03  105.87  3.000
 JEH  C09  C05  C06  128.54  3.000
 JEH  C06  C05  N04  110.31  3.000
 JEH  C09  C05  N04  121.15  3.000
 JEH  C07  C06  C05  129.98  3.000
 JEH  C07  C06  C02  124.93  3.000
 JEH  C05  C06  C02  104.96  3.000
 JEH  N08  C07  C06  180.00  3.000
 JEH  C14  C09  C05  120.74  3.000
 JEH  C05  C09  C10  119.06  3.000
 JEH  C14  C09  C10  120.19  3.000
 JEH  N17  C11  C12  107.84  3.000
 JEH  C12  C11  C10  122.28  3.000
 JEH  N17  C11  C10  129.87  3.000
 JEH  C11  C12  C15  106.73  3.000
 JEH  C11  C12  C13  118.73  3.000
 JEH  C15  C12  C13  134.54  3.000
 JEH  H12  C14  C09  119.71  3.000
 JEH  H12  C14  C13  118.82  3.000
 JEH  C09  C14  C13  121.46  3.000
 JEH  H13  C16  N17  120.11  3.000
 JEH  H13  C16  C15  129.48  3.000
 JEH  N17  C16  C15  110.41  3.000
 JEH  C18  N17  C16  125.51  3.000
 JEH  C18  N17  C11  125.48  3.000
 JEH  C16  N17  C11  108.53  3.000
 JEH  H15  C18  H14  106.78  3.000
 JEH  H15  C18  C19  110.75  3.000
 JEH  H14  C18  C19  110.66  3.000
 JEH  H15  C18  N17  108.81  3.000
 JEH  H14  C18  N17  107.41  3.000
 JEH  C19  C18  N17  112.22  3.000
 JEH  C34  C19  C18  121.32  3.000
 JEH  C18  C19  C20  120.08  3.000
 JEH  C34  C19  C20  118.59  3.000
 JEH  C32  N24  C25  108.37  3.000
 JEH  C25  N24  C23  113.52  3.000
 JEH  C32  N24  C23  113.92  3.000
 JEH  H19  C25  H18  107.01  3.000
 JEH  H19  C25  N24  109.52  3.000
 JEH  H18  C25  N24  108.06  3.000
 JEH  H19  C25  C26  109.38  3.000
 JEH  H18  C25  C26  108.57  3.000
 JEH  N24  C25  C26  114.06  3.000
 JEH  C31  N27  C28  112.37  3.000
 JEH  C28  N27  C26  112.20  3.000
 JEH  C31  N27  C26  109.45  3.000
 JEH  H22  C29  H21  108.22  3.000
 JEH  H22  C29  H20  107.89  3.000
 JEH  H21  C29  H20  106.89  3.000
 JEH  H22  C29  C28  110.66  3.000
 JEH  H21  C29  C28  113.23  3.000
 JEH  H20  C29  C28  109.74  3.000
 JEH  H25  C30  H24  107.87  3.000
 JEH  H25  C30  H23  108.23  3.000
 JEH  H24  C30  H23  106.85  3.000
 JEH  H25  C30  C28  110.77  3.000
 JEH  H24  C30  C28  109.55  3.000
 JEH  H23  C30  C28  113.37  3.000
 JEH  H30  C31  H26  106.32  3.000
 JEH  H30  C31  C32  107.08  3.000
 JEH  H26  C31  C32  110.33  3.000
 JEH  H30  C31  N27  109.98  3.000
 JEH  H26  C31  N27  111.47  3.000
 JEH  C32  C31  N27  111.43  3.000
 JEH  H31  C32  H27  106.87  3.000
 JEH  H31  C32  C31  109.22  3.000
 JEH  H27  C32  C31  108.52  3.000
 JEH  H31  C32  N24  109.88  3.000
 JEH  H27  C32  N24  108.00  3.000
 JEH  C31  C32  N24  114.08  3.000
 JEH  H28  C33  C34  119.51  3.000
 JEH  H28  C33  C22  119.63  3.000
 JEH  C34  C33  C22  120.87  3.000
 JEH  H29  C34  C33  119.35  3.000
 JEH  H29  C34  C19  120.06  3.000
 JEH  C33  C34  C19  120.59  3.000
 JEH  H17  C23  H16  105.96  3.000
 JEH  H17  C23  N24  107.31  3.000
 JEH  H16  C23  N24  114.07  3.000
 JEH  H17  C23  C22  109.05  3.000
 JEH  H16  C23  C22  108.83  3.000
 JEH  N24  C23  C22  111.37  3.000
 JEH  H10  N01  H9   113.22  3.000
 JEH  H10  N01  C02  116.74  3.000
 JEH  H9   N01  C02  117.64  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
 JEH  CONST_01  C16  N17  C11  C10  180.00   0.0  0
 JEH  CONST_02  C15  C12  C11  C10  180.00   0.0  0
 JEH  CONST_03  C13  C12  C11  C10    0.00   0.0  0
 JEH  CONST_04  C13  C14  C09  C10    0.00   0.0  0
 JEH  CONST_07  C16  C15  C12  C13  180.00   0.0  0
 JEH  CONST_08  N17  C11  C12  C13  180.00   0.0  0
 JEH  CONST_09  C05  C09  C14  C13  180.00   0.0  0
 JEH  CONST_10  C11  N17  C16  C15    0.00   0.0  0
 JEH  CONST_11  N17  C11  C12  C15    0.00   0.0  0
 JEH  CONST_12  C14  C13  C12  C15  180.00   0.0  0
 JEH  CONST_13  C33  C22  C21  C20    0.00   0.0  0
 JEH  CONST_14  C33  C34  C19  C20    0.00   0.0  0
 JEH  CONST_15  C34  C33  C22  C21    0.00   0.0  0
 JEH  CONST_16  C34  C19  C20  C21    0.00   0.0  0
 JEH  CONST_17  C19  C20  C21  C22    0.00   0.0  0
 JEH  CONST_18  C19  C34  C33  C22    0.00   0.0  0
 JEH  CONST_19  C09  C05  C06  C02  180.00   0.0  0
 JEH  CONST_20  N04  C05  C06  C02    0.00   0.0  0
 JEH  CONST_21  C05  N04  N03  C02    0.00   0.0  0
 JEH  CONST_22  C09  C05  N04  N03  180.00   0.0  0
 JEH  CONST_23  C06  C05  N04  N03    0.00   0.0  0
 JEH  CONST_24  C05  C06  C02  N03    0.00   0.0  0
 JEH  CONST_26  C06  C02  N03  N04    0.00   0.0  0
 JEH  CONST_27  C11  C10  C09  C05  180.00   0.0  0
 JEH  CONST_29  N17  C11  C10  C09  180.00   0.0  0
 JEH  CONST_30  C12  C11  C10  C09    0.00   0.0  0
 JEH  CONST_31  C12  C13  C14  C09    0.00   0.0  0
 JEH  CONST_32  C16  C15  C12  C11    0.00   0.0  0
 JEH  CONST_33  C14  C13  C12  C11    0.00   0.0  0
 JEH  CONST_34  C14  C09  C10  C11    0.00   0.0  0
 JEH  CONST_35  N17  C16  C15  C12    0.00   0.0  0
 JEH  CONST_36  C16  N17  C11  C12    0.00   0.0  0
 JEH  CONST_37  C18  N17  C11  C10    0.00   0.0  0
 JEH  CONST_38  C18  N17  C16  C15  180.00   0.0  0
 JEH  CONST_39  C23  C22  C21  C20  180.00   0.0  0
 JEH  CONST_40  C18  C19  C20  C21  180.00   0.0  0
 JEH  CONST_41  C05  C06  C02  N01  180.00   0.0  0
 JEH  CONST_42  N04  N03  C02  N01  180.00   0.0  0
 JEH  CONST_43  C07  C06  C02  N03  180.00   0.0  0
 JEH  CONST_44  C07  C06  C05  N04  180.00   0.0  0
 JEH  CONST_45  C09  C05  C06  C07    0.00   0.0  0
 JEH  CONST_46  C18  N17  C11  C12  180.00   0.0  0
 JEH  CONST_47  C33  C34  C19  C18  180.00   0.0  0
 JEH  CONST_48  C34  C33  C22  C23  180.00   0.0  0
 JEH  CONST_49  H12  C14  C09  C10  180.00   0.0  0
 JEH  CONST_50  H3   C15  C12  C13    0.00   0.0  0
 JEH  CONST_51  H2   C13  C12  C15    0.00   0.0  0
 JEH  CONST_52  H29  C34  C19  C20  180.00   0.0  0
 JEH  CONST_53  H28  C33  C22  C21  180.00   0.0  0
 JEH  CONST_54  H4   C20  C21  C22  180.00   0.0  0
 JEH  CONST_55  H1   C10  C09  C05    0.00   0.0  0
 JEH  CONST_56  H11  N03  N04  C05  180.00   0.0  0
 JEH  CONST_57  H13  C16  N17  C11  180.00   0.0  0
 JEH  CONST_58  H5   C21  C20  C19  180.00   0.0  0
 JEH  Var_01    C32  C31  N27  C26  -55.38  30.0  1
 JEH  Var_02    C32  N24  C25  C26   53.00  30.0  1
 JEH  Var_03    N27  C31  C32  N24   55.86  30.0  1
 JEH  Var_04    N27  C26  C25  N24  -56.55  30.0  1
 JEH  Var_05    C31  C32  N24  C25  -52.61  30.0  1
 JEH  Var_06    C31  N27  C26  C25   55.64  30.0  1
 JEH  Var_07    N17  C18  C19  C20   72.17  30.0  2
 JEH  Var_08    N24  C23  C22  C21   57.89  30.0  1
 JEH  Var_09    C19  C18  N17  C11   76.26  30.0  2
 JEH  Var_10    C29  C28  N27  C26   57.25  30.0  1
 JEH  Var_11    H20  C29  C28  N27  172.07  30.0  3
 JEH  Var_12    H23  C30  C28  N27   66.02  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
 JEH  plan-1  C02  0.020
 JEH  plan-1  N03  0.020
 JEH  plan-1  N04  0.020
 JEH  plan-1  C05  0.020
 JEH  plan-1  C06  0.020
 JEH  plan-1  C07  0.020
 JEH  plan-1  N08  0.020
 JEH  plan-1  C09  0.020
 JEH  plan-1  H11  0.020
 JEH  plan-1  N01  0.020
 JEH  plan-2  C20  0.020
 JEH  plan-2  C21  0.020
 JEH  plan-2  C22  0.020
 JEH  plan-2  C18  0.020
 JEH  plan-2  C19  0.020
 JEH  plan-2  C33  0.020
 JEH  plan-2  C34  0.020
 JEH  plan-2  H4   0.020
 JEH  plan-2  H5   0.020
 JEH  plan-2  H28  0.020
 JEH  plan-2  H29  0.020
 JEH  plan-2  C23  0.020
 JEH  plan-3  C10  0.020
 JEH  plan-3  C13  0.020
 JEH  plan-3  C15  0.020
 JEH  plan-3  C05  0.020
 JEH  plan-3  C09  0.020
 JEH  plan-3  C11  0.020
 JEH  plan-3  C12  0.020
 JEH  plan-3  C14  0.020
 JEH  plan-3  C16  0.020
 JEH  plan-3  N17  0.020
 JEH  plan-3  C18  0.020
 JEH  plan-3  H1   0.020
 JEH  plan-3  H2   0.020
 JEH  plan-3  H3   0.020
 JEH  plan-3  H12  0.020
 JEH  plan-3  H13  0.020
 JEH  plan-4  C02  0.020
 JEH  plan-4  H9   0.020
 JEH  plan-4  H10  0.020
 JEH  plan-4  N01  0.020

