# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 15:26:00 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: 7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]nc(C)c1c2cccc3c(CCCOc4cccc5ccccc45)c([nH]c23)C(O)=O
#
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
 J3E  J3E  '7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid'  ligand  57  33  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_J3E
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
 J3E  C1   C  CR5    0   0.233   6.3197   0.1315   0.2525
 J3E  C3   C  CR5    0   0.387   5.9408  -1.9601   0.8867
 J3E  C7   C  CR16   0  -0.371   3.9679  -1.9348  -1.6698
 J3E  C8   C  CR16   0  -0.255   2.7863  -1.9740  -2.4282
 J3E  C9   C  CR16   0  -0.394   1.7720  -1.0614  -2.2182
 J3E  C10  C  CR56   0   0.049   1.9332  -0.0939  -1.2183
 J3E  C11  C  CR5    0   0.030   1.1025   0.9594  -0.7181
 J3E  C12  C  CH2    0  -0.524  -0.2667   1.2876  -1.2165
 J3E  C13  C  CH2    0  -0.452  -1.3623   0.5659  -0.4312
 J3E  C14  C  CH2    0  -0.178  -2.7311   0.8932  -0.9868
 J3E  C15  C  CR6    0   0.367  -4.9995   0.3091  -0.5593
 J3E  C16  C  CR16   0  -0.410  -5.4668   1.0314  -1.6308
 J3E  C19  C  CR66   0   0.126  -7.2934  -0.3771  -0.0381
 J3E  C20  C  CR16   0  -0.317  -8.1950  -1.0952   0.7820
 J3E  C21  C  CR16   0  -0.252  -7.7491  -1.8135   1.8579
 J3E  C22  C  CR16   0  -0.257  -6.3746  -1.8470   2.1636
 J3E  C24  C  CR66   0  -0.019  -5.9094  -0.4150   0.2710
 J3E  O1   O  O      0  -0.576   0.3352   3.1966   1.1131
 J3E  O2   O  OC    -1  -0.604   2.3576   2.9994   2.0447
 J3E  C25  C  CR5    0   0.078   1.8003   1.5461   0.3109
 J3E  N2   N  NR15   0  -0.729   3.0118   0.9167   0.4489
 J3E  C26  C  CR56   0   0.287   3.1275  -0.0814  -0.4623
 J3E  C6   C  CR6    0   0.025   4.1742  -0.9887  -0.6764
 J3E  C5   C  CR5    0  -0.198   5.4043  -0.9422   0.1180
 J3E  C4   C  CH3    0  -0.742   5.4652  -3.3425   1.1522
 J3E  N1   N  NR15   0  -0.484   7.0743  -1.4618   1.4067
 J3E  N    N  N      0  -0.296   7.3262  -0.2073   1.0359
 J3E  C    C  CH3    0  -0.747   6.2550   1.4743  -0.3923
 J3E  O    O  O2     0  -0.467  -3.7076   0.2183  -0.2078
 J3E  C23  C  CR16   0  -0.288  -5.4743  -1.1651   1.3881
 J3E  C18  C  CR16   0  -0.347  -7.7448   0.3713  -1.1524
 J3E  C17  C  CR16   0  -0.245  -6.8471   1.0544  -1.9206
 J3E  H1   H  HCR6   0   0.237   4.7510  -2.6551  -1.8742
 J3E  H2   H  HCR6   0   0.242   2.6800  -2.7315  -3.1941
 J3E  H3   H  HCR6   0   0.236   0.8677  -1.0979  -2.8135
 J3E  H4   H  HCH2   0   0.239  -0.4359   2.3629  -1.1562
 J3E  H5   H  HCH2   0   0.225  -0.3430   1.0160  -2.2745
 J3E  H6   H  HCH2   0   0.230  -1.1996  -0.5146  -0.4712
 J3E  H7   H  HCH2   0   0.238  -1.2996   0.8686   0.6161
 J3E  H8   H  HCH2   0   0.222  -2.9079   1.9751  -0.9587
 J3E  H9   H  HCH2   0   0.221  -2.8000   0.5765  -2.0341
 J3E  H10  H  HCR6   0   0.281  -4.7949   1.5916  -2.2661
 J3E  H11  H  HCR6   0   0.254  -9.2511  -1.0675   0.5415
 J3E  H12  H  HCR6   0   0.257  -8.4502  -2.3587   2.4762
 J3E  H13  H  HCR6   0   0.257  -6.0283  -2.4145   3.0175
 J3E  H15  H  HNR5   0   0.391   3.6787   1.1680   1.1600
 J3E  H16  H  HCH3   0   0.259   5.9912  -4.0733   0.5358
 J3E  H17  H  HCH3   0   0.258   5.6141  -3.6219   2.1954
 J3E  H18  H  HCH3   0   0.256   4.4038  -3.4265   0.9264
 J3E  H19  H  HNR5   0   0.413   7.7147  -1.9369   2.0226
 J3E  H20  H  HCH3   0   0.239   5.5978   2.1605   0.1452
 J3E  H21  H  HCH3   0   0.251   7.2423   1.9325  -0.4303
 J3E  H22  H  HCH3   0   0.243   5.8750   1.3988  -1.4111
 J3E  H23  H  HCR6   0   0.254  -4.4229  -1.2018   1.6376
 J3E  H24  H  HCR6   0   0.249  -8.8024   0.3928  -1.3838
 J3E  H25  H  HCR6   0   0.258  -7.1873   1.6275  -2.7735
 J3E  C27  C  C      0   0.360   1.4622   2.6827   1.2347

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
 J3E  C    C1   single    1.491  0.020  1.491
 J3E  N    C1   aromatic  1.320  0.020  1.320
 J3E  N    N1   aromatic  1.332  0.020  1.332
 J3E  C7   C8   aromatic  1.405  0.020  1.405
 J3E  C7   C6   aromatic  1.387  0.020  1.387
 J3E  C1   C5   aromatic  1.417  0.020  1.417
 J3E  N1   C3   aromatic  1.343  0.020  1.343
 J3E  C8   C9   aromatic  1.380  0.020  1.380
 J3E  C5   C3   aromatic  1.384  0.020  1.384
 J3E  C5   C6   single    1.465  0.020  1.465
 J3E  C3   C4   single    1.486  0.020  1.486
 J3E  C20  C21  aromatic  1.368  0.020  1.368
 J3E  C20  C19  aromatic  1.415  0.020  1.415
 J3E  C6   C26  aromatic  1.402  0.020  1.402
 J3E  C18  C19  aromatic  1.416  0.020  1.416
 J3E  C18  C17  aromatic  1.365  0.020  1.365
 J3E  C21  C22  aromatic  1.408  0.020  1.408
 J3E  C19  C24  aromatic  1.419  0.020  1.419
 J3E  C17  C16  aromatic  1.411  0.020  1.411
 J3E  C9   C10  aromatic  1.401  0.020  1.401
 J3E  C22  C23  aromatic  1.370  0.020  1.370
 J3E  C26  C10  aromatic  1.414  0.020  1.414
 J3E  C26  N2   aromatic  1.356  0.020  1.356
 J3E  C24  C23  aromatic  1.414  0.020  1.414
 J3E  C24  C15  aromatic  1.429  0.020  1.429
 J3E  C16  C15  aromatic  1.374  0.020  1.374
 J3E  C10  C11  aromatic  1.432  0.020  1.432
 J3E  C15  O    single    1.342  0.020  1.342
 J3E  N2   C25  aromatic  1.372  0.020  1.372
 J3E  O    C14  single    1.420  0.020  1.420
 J3E  C11  C25  aromatic  1.375  0.020  1.375
 J3E  C11  C12  single    1.494  0.020  1.494
 J3E  C25  C27  single    1.503  0.020  1.503
 J3E  C14  C13  single    1.513  0.020  1.513
 J3E  C12  C13  single    1.529  0.020  1.529
 J3E  C27  O1   deloc     1.245  0.020  1.245
 J3E  C27  O2   deloc     1.248  0.020  1.248
 J3E  C7   H1   single    0.930  0.020  1.080
 J3E  C8   H2   single    0.930  0.020  1.080
 J3E  C9   H3   single    0.930  0.020  1.080
 J3E  C12  H4   single    0.970  0.020  1.090
 J3E  C12  H5   single    0.970  0.020  1.090
 J3E  C13  H6   single    0.970  0.020  1.090
 J3E  C13  H7   single    0.970  0.020  1.090
 J3E  C14  H8   single    0.970  0.020  1.090
 J3E  C14  H9   single    0.970  0.020  1.090
 J3E  C16  H10  single    0.930  0.020  1.080
 J3E  C20  H11  single    0.930  0.020  1.080
 J3E  C21  H12  single    0.930  0.020  1.080
 J3E  C22  H13  single    0.930  0.020  1.080
 J3E  N2   H15  single    0.860  0.020  1.020
 J3E  C4   H16  single    0.970  0.020  1.090
 J3E  C4   H17  single    0.970  0.020  1.090
 J3E  C4   H18  single    0.970  0.020  1.090
 J3E  N1   H19  single    0.860  0.020  1.020
 J3E  C    H20  single    0.970  0.020  1.090
 J3E  C    H21  single    0.970  0.020  1.090
 J3E  C    H22  single    0.970  0.020  1.090
 J3E  C23  H23  single    0.930  0.020  1.080
 J3E  C18  H24  single    0.930  0.020  1.080
 J3E  C17  H25  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
 J3E  C    C1   N    121.40  3.000
 J3E  N    C1   C5   110.75  3.000
 J3E  C    C1   C5   127.83  3.000
 J3E  N1   C3   C4   123.11  3.000
 J3E  C4   C3   C5   131.27  3.000
 J3E  N1   C3   C5   105.63  3.000
 J3E  H1   C7   C6   118.75  3.000
 J3E  H1   C7   C8   119.18  3.000
 J3E  C6   C7   C8   122.06  3.000
 J3E  H2   C8   C9   119.88  3.000
 J3E  H2   C8   C7   118.96  3.000
 J3E  C9   C8   C7   121.16  3.000
 J3E  H3   C9   C10  120.77  3.000
 J3E  H3   C9   C8   120.49  3.000
 J3E  C10  C9   C8   118.73  3.000
 J3E  C26  C10  C11  107.27  3.000
 J3E  C11  C10  C9   133.70  3.000
 J3E  C26  C10  C9   119.02  3.000
 J3E  C25  C11  C12  128.41  3.000
 J3E  C12  C11  C10  125.24  3.000
 J3E  C25  C11  C10  106.32  3.000
 J3E  H5   C12  H4   106.70  3.000
 J3E  H5   C12  C13  109.23  3.000
 J3E  H4   C12  C13  109.02  3.000
 J3E  H5   C12  C11  109.38  3.000
 J3E  H4   C12  C11  109.91  3.000
 J3E  C13  C12  C11  112.44  3.000
 J3E  H7   C13  H6   107.49  3.000
 J3E  H7   C13  C14  110.13  3.000
 J3E  H6   C13  C14  109.57  3.000
 J3E  H7   C13  C12  108.70  3.000
 J3E  H6   C13  C12  109.93  3.000
 J3E  C14  C13  C12  110.95  3.000
 J3E  H9   C14  H8   107.42  3.000
 J3E  H9   C14  O    110.10  3.000
 J3E  H8   C14  O    110.12  3.000
 J3E  H9   C14  C13  110.19  3.000
 J3E  H8   C14  C13  110.47  3.000
 J3E  O    C14  C13  108.53  3.000
 J3E  O    C15  C24  115.25  3.000
 J3E  O    C15  C16  124.55  3.000
 J3E  C24  C15  C16  120.20  3.000
 J3E  H10  C16  C17  118.62  3.000
 J3E  H10  C16  C15  121.28  3.000
 J3E  C17  C16  C15  120.10  3.000
 J3E  C18  C19  C24  119.77  3.000
 J3E  C24  C19  C20  118.81  3.000
 J3E  C18  C19  C20  121.42  3.000
 J3E  H11  C20  C21  120.36  3.000
 J3E  H11  C20  C19  118.66  3.000
 J3E  C21  C20  C19  120.97  3.000
 J3E  H12  C21  C22  119.75  3.000
 J3E  H12  C21  C20  120.17  3.000
 J3E  C22  C21  C20  120.08  3.000
 J3E  H13  C22  C23  119.83  3.000
 J3E  H13  C22  C21  119.74  3.000
 J3E  C23  C22  C21  120.44  3.000
 J3E  C23  C24  C19  119.11  3.000
 J3E  C23  C24  C15  122.14  3.000
 J3E  C19  C24  C15  118.76  3.000
 J3E  N2   C25  C27  118.92  3.000
 J3E  C27  C25  C11  131.95  3.000
 J3E  N2   C25  C11  109.12  3.000
 J3E  H15  N2   C26  126.99  3.000
 J3E  H15  N2   C25  122.77  3.000
 J3E  C26  N2   C25  110.20  3.000
 J3E  C6   C26  N2   129.99  3.000
 J3E  N2   C26  C10  107.08  3.000
 J3E  C6   C26  C10  122.93  3.000
 J3E  C5   C6   C26  121.58  3.000
 J3E  C26  C6   C7   116.09  3.000
 J3E  C5   C6   C7   122.33  3.000
 J3E  C6   C5   C3   127.11  3.000
 J3E  C6   C5   C1   128.15  3.000
 J3E  C3   C5   C1   104.73  3.000
 J3E  H18  C4   H17  108.17  3.000
 J3E  H18  C4   H16  107.53  3.000
 J3E  H17  C4   H16  107.64  3.000
 J3E  H18  C4   C3   110.30  3.000
 J3E  H17  C4   C3   111.45  3.000
 J3E  H16  C4   C3   111.59  3.000
 J3E  H19  N1   N    119.61  3.000
 J3E  H19  N1   C3   126.74  3.000
 J3E  N    N1   C3   113.65  3.000
 J3E  N1   N    C1   105.24  3.000
 J3E  H22  C    H21  108.21  3.000
 J3E  H22  C    H20  107.09  3.000
 J3E  H21  C    H20  107.37  3.000
 J3E  H22  C    C1   110.91  3.000
 J3E  H21  C    C1   110.77  3.000
 J3E  H20  C    C1   112.30  3.000
 J3E  C15  O    C14  119.10  3.000
 J3E  H23  C23  C24  119.96  3.000
 J3E  H23  C23  C22  119.44  3.000
 J3E  C24  C23  C22  120.60  3.000
 J3E  H24  C18  C17  120.81  3.000
 J3E  H24  C18  C19  119.34  3.000
 J3E  C17  C18  C19  119.85  3.000
 J3E  H25  C17  C18  120.12  3.000
 J3E  H25  C17  C16  118.56  3.000
 J3E  C18  C17  C16  121.32  3.000
 J3E  C25  C27  O2   115.42  3.000
 J3E  O2   C27  O1   127.46  3.000
 J3E  C25  C27  O1   117.12  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
 J3E  CONST_01  C3   N1   N    C1      0.00   0.0  0
 J3E  CONST_02  N1   C3   C5   C1      0.00   0.0  0
 J3E  CONST_05  N    C1   C5   C3      0.00   0.0  0
 J3E  CONST_08  C10  C9   C8   C7      0.00   0.0  0
 J3E  CONST_09  C10  C26  C6   C7      0.00   0.0  0
 J3E  CONST_10  N2   C26  C6   C7    180.00   0.0  0
 J3E  CONST_11  C5   C6   C7   C8    180.00   0.0  0
 J3E  CONST_12  C26  C6   C7   C8      0.00   0.0  0
 J3E  CONST_13  C26  C10  C9   C8      0.00   0.0  0
 J3E  CONST_14  C11  C10  C9   C8    180.00   0.0  0
 J3E  CONST_15  C6   C7   C8   C9      0.00   0.0  0
 J3E  CONST_16  C6   C26  C10  C9      0.00   0.0  0
 J3E  CONST_17  N2   C26  C10  C9    180.00   0.0  0
 J3E  CONST_18  C25  C11  C10  C9    180.00   0.0  0
 J3E  CONST_19  C5   C6   C26  C10   180.00   0.0  0
 J3E  CONST_20  C25  N2   C26  C10     0.00   0.0  0
 J3E  CONST_21  N2   C25  C11  C10     0.00   0.0  0
 J3E  CONST_22  C6   C26  C10  C11   180.00   0.0  0
 J3E  CONST_23  N2   C26  C10  C11     0.00   0.0  0
 J3E  CONST_24  C26  N2   C25  C11     0.00   0.0  0
 J3E  CONST_25  C20  C19  C24  C15   180.00   0.0  0
 J3E  CONST_26  C18  C19  C24  C15     0.00   0.0  0
 J3E  CONST_27  C22  C23  C24  C15   180.00   0.0  0
 J3E  CONST_28  C18  C17  C16  C15     0.00   0.0  0
 J3E  CONST_29  C19  C18  C17  C16     0.00   0.0  0
 J3E  CONST_30  C19  C24  C15  C16     0.00   0.0  0
 J3E  CONST_31  C23  C24  C15  C16   180.00   0.0  0
 J3E  CONST_32  C22  C21  C20  C19     0.00   0.0  0
 J3E  CONST_33  C22  C23  C24  C19     0.00   0.0  0
 J3E  CONST_34  C23  C22  C21  C20     0.00   0.0  0
 J3E  CONST_35  C17  C18  C19  C20   180.00   0.0  0
 J3E  CONST_36  C23  C24  C19  C20     0.00   0.0  0
 J3E  CONST_37  C18  C19  C20  C21   180.00   0.0  0
 J3E  CONST_38  C24  C19  C20  C21     0.00   0.0  0
 J3E  CONST_39  C24  C23  C22  C21     0.00   0.0  0
 J3E  CONST_40  C17  C18  C19  C24     0.00   0.0  0
 J3E  CONST_41  C17  C16  C15  C24     0.00   0.0  0
 J3E  CONST_42  C6   C26  N2   C25   180.00   0.0  0
 J3E  CONST_43  C26  C10  C11  C25     0.00   0.0  0
 J3E  CONST_44  C5   C6   C26  N2      0.00   0.0  0
 J3E  CONST_45  N    C1   C5   C6    180.00   0.0  0
 J3E  CONST_46  N1   C3   C5   C6    180.00   0.0  0
 J3E  CONST_47  N1   N    C1   C5      0.00   0.0  0
 J3E  CONST_48  N    N1   C3   C5      0.00   0.0  0
 J3E  CONST_49  C18  C19  C24  C23   180.00   0.0  0
 J3E  CONST_50  C4   C3   C5   C1    180.00   0.0  0
 J3E  CONST_51  C    C1   C5   C3    180.00   0.0  0
 J3E  CONST_52  C12  C11  C10  C9      0.00   0.0  0
 J3E  CONST_53  C27  C25  C11  C10   180.00   0.0  0
 J3E  CONST_54  C26  C10  C11  C12   180.00   0.0  0
 J3E  CONST_55  N2   C25  C11  C12   180.00   0.0  0
 J3E  CONST_56  O    C15  C24  C19   180.00   0.0  0
 J3E  CONST_57  C26  N2   C25  C27   180.00   0.0  0
 J3E  CONST_58  C    C1   C5   C6      0.00   0.0  0
 J3E  CONST_59  C4   C3   C5   C6      0.00   0.0  0
 J3E  CONST_60  N    N1   C3   C4    180.00   0.0  0
 J3E  CONST_61  C    C1   N    N1    180.00   0.0  0
 J3E  CONST_62  C23  C24  C15  O       0.00   0.0  0
 J3E  CONST_63  C17  C16  C15  O     180.00   0.0  0
 J3E  CONST_64  H19  N1   N    C1    180.00   0.0  0
 J3E  CONST_65  H3   C9   C8   C7    180.00   0.0  0
 J3E  CONST_66  H1   C7   C8   C9    180.00   0.0  0
 J3E  CONST_67  H2   C8   C9   C10   180.00   0.0  0
 J3E  CONST_68  H15  N2   C26  C10   180.00   0.0  0
 J3E  CONST_69  H23  C23  C24  C15     0.00   0.0  0
 J3E  CONST_70  H25  C17  C16  C15   180.00   0.0  0
 J3E  CONST_71  H24  C18  C17  C16   180.00   0.0  0
 J3E  CONST_72  H12  C21  C20  C19   180.00   0.0  0
 J3E  CONST_73  H13  C22  C21  C20   180.00   0.0  0
 J3E  CONST_74  H11  C20  C21  C22   180.00   0.0  0
 J3E  CONST_75  H10  C16  C15  C24   180.00   0.0  0
 J3E  Var_01    C13  C12  C11  C10    92.10  30.0  2
 J3E  Var_02    O1   C27  C25  C11     2.58  30.0  2
 J3E  Var_03    C24  C15  O    C14   179.25  30.0  1
 J3E  Var_04    H20  C    C1   C5     82.25  30.0  2
 J3E  Var_05    H16  C4   C3   C5    100.14  30.0  2
 J3E  Var_06    C14  C13  C12  C11  -178.49  30.0  3
 J3E  Var_07    H8   C14  O    C15    62.21  30.0  3
 J3E  Var_08    O    C14  C13  C12  -178.96  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
 J3E  plan-1  C1   0.020
 J3E  plan-1  C3   0.020
 J3E  plan-1  C6   0.020
 J3E  plan-1  C5   0.020
 J3E  plan-1  C4   0.020
 J3E  plan-1  N1   0.020
 J3E  plan-1  N    0.020
 J3E  plan-1  C    0.020
 J3E  plan-1  H19  0.020
 J3E  plan-2  C7   0.020
 J3E  plan-2  C8   0.020
 J3E  plan-2  C9   0.020
 J3E  plan-2  C10  0.020
 J3E  plan-2  C11  0.020
 J3E  plan-2  C12  0.020
 J3E  plan-2  C25  0.020
 J3E  plan-2  N2   0.020
 J3E  plan-2  C26  0.020
 J3E  plan-2  C6   0.020
 J3E  plan-2  C5   0.020
 J3E  plan-2  H1   0.020
 J3E  plan-2  H2   0.020
 J3E  plan-2  H3   0.020
 J3E  plan-2  H15  0.020
 J3E  plan-2  C27  0.020
 J3E  plan-3  C15  0.020
 J3E  plan-3  C16  0.020
 J3E  plan-3  C19  0.020
 J3E  plan-3  C20  0.020
 J3E  plan-3  C21  0.020
 J3E  plan-3  C22  0.020
 J3E  plan-3  C24  0.020
 J3E  plan-3  O    0.020
 J3E  plan-3  C23  0.020
 J3E  plan-3  C18  0.020
 J3E  plan-3  C17  0.020
 J3E  plan-3  H10  0.020
 J3E  plan-3  H11  0.020
 J3E  plan-3  H12  0.020
 J3E  plan-3  H13  0.020
 J3E  plan-3  H23  0.020
 J3E  plan-3  H24  0.020
 J3E  plan-3  H25  0.020
 J3E  plan-4  O1   0.020
 J3E  plan-4  O2   0.020
 J3E  plan-4  C25  0.020
 J3E  plan-4  C27  0.020

