# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 01:39:30 2022
#   Inital geometry file: a 121 line input string
#   Ligand name: 1-[4-ethyl-2-methyl-5-(6-morpholin-4-yl-1~{H}-benzimidazol-2-yl)-1~{H}-pyrrol-3-yl]ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1c([nH]c(C)c1C(C)=O)c2[nH]c3cc(ccc3n2)N4CCOCC4
#
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
 J4O  J4O  "1-[4-ethyl-2-methyl-5-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-pyrrol-3-yl]ethanone"
  ligand  50  26  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J4O
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
 J4O  C1   C  CH2   0  -0.182  31.3587  31.7224  45.4990
 J4O  C10  C  CR56  0   0.120  25.9923  31.3876  41.9016
 J4O  C11  C  CR16  0  -0.333  26.9799  32.1541  41.2812
 J4O  C12  C  CR16  0  -0.325  28.2213  32.2349  41.8748
 J4O  C14  C  CR5   0   0.414  24.2210  30.3462  42.4762
 J4O  C16  C  CR5   0   0.237  22.8816  29.8032  42.5191
 J4O  C17  C  CR5   0   0.054  21.7064  30.2813  41.9869
 J4O  C18  C  CR5   0  -0.182  20.6837  29.3430  42.3507
 J4O  C19  C  CR5   0   0.349  21.2934  28.3282  43.0936
 J4O  C2   C  CH2   0  -0.328  30.0364  31.2048  44.9634
 J4O  C21  C  CH2   0  -0.509  21.5635  31.5524  41.2119
 J4O  C22  C  CH3   0  -0.663  21.6356  31.3354  39.7023
 J4O  C23  C  C     0   0.303  19.2695  29.4474  41.9947
 J4O  C24  C  CH3   0  -0.794  18.2810  28.5002  42.6293
 J4O  C26  C  CH3   0  -0.763  20.7920  27.0722  43.7174
 J4O  C4   C  CH2   0  -0.321  30.9381  31.4061  42.7533
 J4O  C5   C  CH2   0  -0.185  32.2291  31.9149  43.3639
 J4O  C7   C  CR6   0   0.337  28.5331  31.5577  43.0795
 J4O  C8   C  CR16  0  -0.435  27.5552  30.7854  43.7010
 J4O  C9   C  CR56  0   0.373  26.3036  30.7292  43.0968
 J4O  N13  N  NR15  0  -0.720  25.1542  30.0725  43.4392
 J4O  N15  N  N     0  -0.478  24.6939  31.1279  41.5385
 J4O  N20  N  NR15  0  -0.693  22.5972  28.6313  43.1799
 J4O  N3   N  NT    0  -0.518  29.8130  31.7192  43.6271
 J4O  O25  O  O     0  -0.419  18.8739  30.2869  41.2025
 J4O  O6   O  O2    0  -0.477  32.4356  31.3903  44.6548
 J4O  H1   H  HCH2  0   0.239  31.5578  31.2793  46.4761
 J4O  H2   H  HCH2  0   0.202  31.2928  32.8120  45.6286
 J4O  H3   H  HCR6  0   0.249  26.7754  32.6882  40.3620
 J4O  H4   H  HCR6  0   0.256  28.9753  32.8596  41.4138
 J4O  H5   H  HCH2  0   0.253  29.2426  31.5487  45.6294
 J4O  H6   H  HCH2  0   0.214  30.0336  30.1035  44.9885
 J4O  H7   H  HCH2  0   0.229  22.3603  32.2369  41.5048
 J4O  H8   H  HCH2  0   0.234  20.6218  32.0359  41.4668
 J4O  H9   H  HCH3  0   0.222  21.5182  32.2802  39.1695
 J4O  H10  H  HCH3  0   0.218  22.5985  30.9093  39.4208
 J4O  H11  H  HCH3  0   0.223  20.8527  30.6598  39.3609
 J4O  H12  H  HCH3  0   0.264  17.2694  28.7720  42.3351
 J4O  H13  H  HCH3  0   0.260  18.4633  27.4716  42.3153
 J4O  H14  H  HCH3  0   0.257  18.3481  28.5214  43.7174
 J4O  H15  H  HCH3  0   0.264  20.3071  26.4238  42.9885
 J4O  H16  H  HCH3  0   0.270  21.6157  26.5122  44.1580
 J4O  H17  H  HCH3  0   0.263  20.0706  27.2724  44.5093
 J4O  H18  H  HCH2  0   0.255  30.8114  31.8786  41.7800
 J4O  H19  H  HCH2  0   0.218  31.0101  30.3211  42.5827
 J4O  H20  H  HCH2  0   0.238  33.0744  31.6099  42.7453
 J4O  H21  H  HCH2  0   0.203  32.2088  33.0136  43.3935
 J4O  H22  H  HCR6  0   0.273  27.7460  30.2359  44.6122
 J4O  H23  H  HNR5  0   0.417  25.0059  29.5630  44.2965
 J4O  H25  H  HNR5  0   0.416  23.2770  28.0193  43.6056

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
 J4O  C22  C21  single    1.527  0.020  1.527
 J4O  C21  C17  single    1.496  0.020  1.496
 J4O  C11  C10  aromatic  1.396  0.020  1.396
 J4O  C11  C12  aromatic  1.378  0.020  1.378
 J4O  N15  C10  aromatic  1.373  0.020  1.373
 J4O  N15  C14  aromatic  1.309  0.020  1.309
 J4O  O25  C23  double    1.220  0.020  1.220
 J4O  C10  C9   aromatic  1.400  0.020  1.400
 J4O  C12  C7   aromatic  1.417  0.020  1.417
 J4O  C17  C18  aromatic  1.435  0.020  1.435
 J4O  C17  C16  aromatic  1.376  0.020  1.376
 J4O  C23  C24  single    1.509  0.020  1.509
 J4O  C23  C18  single    1.462  0.020  1.462
 J4O  C18  C19  aromatic  1.398  0.020  1.398
 J4O  C14  C16  single    1.446  0.020  1.446
 J4O  C14  N13  aromatic  1.369  0.020  1.369
 J4O  C16  N20  aromatic  1.375  0.020  1.375
 J4O  C4   C5   single    1.516  0.020  1.516
 J4O  C4   N3   single    1.459  0.020  1.459
 J4O  C7   C8   aromatic  1.393  0.020  1.393
 J4O  C7   N3   single    1.401  0.020  1.401
 J4O  C9   N13  aromatic  1.367  0.020  1.367
 J4O  C9   C8   aromatic  1.391  0.020  1.391
 J4O  C19  N20  aromatic  1.341  0.020  1.341
 J4O  C19  C26  single    1.489  0.020  1.489
 J4O  C5   O6   single    1.409  0.020  1.409
 J4O  N3   C2   single    1.449  0.020  1.449
 J4O  O6   C1   single    1.408  0.020  1.408
 J4O  C2   C1   single    1.518  0.020  1.518
 J4O  C1   H1   single    0.970  0.020  1.090
 J4O  C1   H2   single    0.970  0.020  1.090
 J4O  C11  H3   single    0.930  0.020  1.080
 J4O  C12  H4   single    0.930  0.020  1.080
 J4O  C2   H5   single    0.970  0.020  1.090
 J4O  C2   H6   single    0.970  0.020  1.090
 J4O  C21  H7   single    0.970  0.020  1.090
 J4O  C21  H8   single    0.970  0.020  1.090
 J4O  C22  H9   single    0.970  0.020  1.090
 J4O  C22  H10  single    0.970  0.020  1.090
 J4O  C22  H11  single    0.970  0.020  1.090
 J4O  C24  H12  single    0.970  0.020  1.090
 J4O  C24  H13  single    0.970  0.020  1.090
 J4O  C24  H14  single    0.970  0.020  1.090
 J4O  C26  H15  single    0.970  0.020  1.090
 J4O  C26  H16  single    0.970  0.020  1.090
 J4O  C26  H17  single    0.970  0.020  1.090
 J4O  C4   H18  single    0.970  0.020  1.090
 J4O  C4   H19  single    0.970  0.020  1.090
 J4O  C5   H20  single    0.970  0.020  1.090
 J4O  C5   H21  single    0.970  0.020  1.090
 J4O  C8   H22  single    0.930  0.020  1.080
 J4O  N13  H23  single    0.860  0.020  1.020
 J4O  N20  H25  single    0.860  0.020  1.020

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
 J4O  H2   C1   H1   107.93  3.000
 J4O  H2   C1   O6   110.51  3.000
 J4O  H1   C1   O6   107.55  3.000
 J4O  H2   C1   C2   109.11  3.000
 J4O  H1   C1   C2   109.66  3.000
 J4O  O6   C1   C2   111.98  3.000
 J4O  N15  C10  C9   110.32  3.000
 J4O  C9   C10  C11  118.72  3.000
 J4O  N15  C10  C11  130.95  3.000
 J4O  H3   C11  C12  120.46  3.000
 J4O  H3   C11  C10  120.98  3.000
 J4O  C12  C11  C10  118.56  3.000
 J4O  H4   C12  C7   119.00  3.000
 J4O  H4   C12  C11  118.54  3.000
 J4O  C7   C12  C11  122.44  3.000
 J4O  N15  C14  N13  112.15  3.000
 J4O  N13  C14  C16  122.39  3.000
 J4O  N15  C14  C16  125.46  3.000
 J4O  N20  C16  C17  107.78  3.000
 J4O  N20  C16  C14  121.73  3.000
 J4O  C17  C16  C14  130.49  3.000
 J4O  C21  C17  C18  128.25  3.000
 J4O  C18  C17  C16  106.47  3.000
 J4O  C21  C17  C16  125.27  3.000
 J4O  C23  C18  C19  127.10  3.000
 J4O  C19  C18  C17  107.37  3.000
 J4O  C23  C18  C17  125.52  3.000
 J4O  N20  C19  C26  119.40  3.000
 J4O  C26  C19  C18  133.48  3.000
 J4O  N20  C19  C18  107.11  3.000
 J4O  H6   C2   H5   107.41  3.000
 J4O  H6   C2   N3   112.06  3.000
 J4O  H5   C2   N3   109.79  3.000
 J4O  H6   C2   C1   109.58  3.000
 J4O  H5   C2   C1   108.11  3.000
 J4O  N3   C2   C1   109.79  3.000
 J4O  H8   C21  H7   106.88  3.000
 J4O  H8   C21  C22  109.60  3.000
 J4O  H7   C21  C22  108.67  3.000
 J4O  H8   C21  C17  109.80  3.000
 J4O  H7   C21  C17  108.94  3.000
 J4O  C22  C21  C17  112.77  3.000
 J4O  H11  C22  H10  108.16  3.000
 J4O  H11  C22  H9   107.86  3.000
 J4O  H10  C22  H9   107.91  3.000
 J4O  H11  C22  C21  111.36  3.000
 J4O  H10  C22  C21  110.65  3.000
 J4O  H9   C22  C21  110.77  3.000
 J4O  O25  C23  C24  119.51  3.000
 J4O  C24  C23  C18  119.11  3.000
 J4O  O25  C23  C18  121.38  3.000
 J4O  H14  C24  H13  107.17  3.000
 J4O  H14  C24  H12  108.80  3.000
 J4O  H13  C24  H12  108.25  3.000
 J4O  H14  C24  C23  111.54  3.000
 J4O  H13  C24  C23  111.18  3.000
 J4O  H12  C24  C23  109.79  3.000
 J4O  H17  C26  H16  107.52  3.000
 J4O  H17  C26  H15  107.51  3.000
 J4O  H16  C26  H15  107.53  3.000
 J4O  H17  C26  C19  111.86  3.000
 J4O  H16  C26  C19  110.39  3.000
 J4O  H15  C26  C19  111.81  3.000
 J4O  H19  C4   H18  107.25  3.000
 J4O  H19  C4   N3   110.79  3.000
 J4O  H18  C4   N3   110.64  3.000
 J4O  H19  C4   C5   109.73  3.000
 J4O  H18  C4   C5   108.26  3.000
 J4O  N3   C4   C5   110.10  3.000
 J4O  H21  C5   H20  108.00  3.000
 J4O  H21  C5   O6   110.50  3.000
 J4O  H20  C5   O6   107.57  3.000
 J4O  H21  C5   C4   109.30  3.000
 J4O  H20  C5   C4   109.73  3.000
 J4O  O6   C5   C4   111.65  3.000
 J4O  N3   C7   C8   122.06  3.000
 J4O  N3   C7   C12  118.57  3.000
 J4O  C8   C7   C12  119.34  3.000
 J4O  H22  C8   C9   120.29  3.000
 J4O  H22  C8   C7   122.29  3.000
 J4O  C9   C8   C7   117.42  3.000
 J4O  N13  C9   C8   131.84  3.000
 J4O  C8   C9   C10  123.51  3.000
 J4O  N13  C9   C10  104.64  3.000
 J4O  H23  N13  C9   125.40  3.000
 J4O  H23  N13  C14  126.80  3.000
 J4O  C9   N13  C14  107.51  3.000
 J4O  C14  N15  C10  105.37  3.000
 J4O  H25  N20  C19  123.03  3.000
 J4O  H25  N20  C16  125.47  3.000
 J4O  C19  N20  C16  111.27  3.000
 J4O  C7   N3   C4   116.47  3.000
 J4O  C7   N3   C2   117.40  3.000
 J4O  C4   N3   C2   110.93  3.000
 J4O  C5   O6   C1   110.45  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
 J4O  CONST_01  C7   C12  C11  C10     0.00   0.0  0
 J4O  CONST_02  C16  C14  N15  C10   180.00   0.0  0
 J4O  CONST_03  N13  C14  N15  C10     0.00   0.0  0
 J4O  CONST_04  C14  N13  C9   C10     0.00   0.0  0
 J4O  CONST_05  C7   C8   C9   C10     0.00   0.0  0
 J4O  CONST_06  C14  N15  C10  C11   180.00   0.0  0
 J4O  CONST_07  N13  C9   C10  C11   180.00   0.0  0
 J4O  CONST_08  C8   C9   C10  C11     0.00   0.0  0
 J4O  CONST_09  C8   C7   C12  C11     0.00   0.0  0
 J4O  CONST_10  N15  C10  C11  C12   180.00   0.0  0
 J4O  CONST_11  C9   C10  C11  C12     0.00   0.0  0
 J4O  CONST_12  C9   C8   C7   C12     0.00   0.0  0
 J4O  CONST_13  C9   C10  N15  C14     0.00   0.0  0
 J4O  CONST_14  C18  C17  C16  C14   180.00   0.0  0
 J4O  CONST_15  C19  N20  C16  C14   180.00   0.0  0
 J4O  CONST_16  C8   C9   N13  C14   180.00   0.0  0
 J4O  CONST_17  C19  C18  C17  C16     0.00   0.0  0
 J4O  CONST_18  C9   N13  C14  C16   180.00   0.0  0
 J4O  CONST_19  C18  C19  N20  C16     0.00   0.0  0
 J4O  CONST_20  N20  C19  C18  C17     0.00   0.0  0
 J4O  CONST_23  C19  N20  C16  C17     0.00   0.0  0
 J4O  CONST_24  N20  C16  C17  C18     0.00   0.0  0
 J4O  CONST_25  N13  C9   C8   C7    180.00   0.0  0
 J4O  CONST_26  N15  C10  C9   C8    180.00   0.0  0
 J4O  CONST_27  N15  C14  N13  C9      0.00   0.0  0
 J4O  CONST_29  N15  C10  C9   N13     0.00   0.0  0
 J4O  CONST_31  N3   C7   C12  C11   180.00   0.0  0
 J4O  CONST_32  N3   C7   C8   C9    180.00   0.0  0
 J4O  CONST_33  C21  C17  C16  C14     0.00   0.0  0
 J4O  CONST_34  C23  C18  C17  C16   180.00   0.0  0
 J4O  CONST_35  C26  C19  N20  C16   180.00   0.0  0
 J4O  CONST_36  C26  C19  C18  C17   180.00   0.0  0
 J4O  CONST_37  C21  C17  C18  C19   180.00   0.0  0
 J4O  CONST_38  N20  C16  C17  C21   180.00   0.0  0
 J4O  CONST_39  N20  C19  C18  C23   180.00   0.0  0
 J4O  CONST_40  H4   C12  C11  C10   180.00   0.0  0
 J4O  CONST_41  H23  N13  C9   C10   180.00   0.0  0
 J4O  CONST_42  H22  C8   C9   C10   180.00   0.0  0
 J4O  CONST_43  H22  C8   C7   C12   180.00   0.0  0
 J4O  CONST_44  H25  N20  C16  C14     0.00   0.0  0
 J4O  CONST_45  H23  N13  C14  C16     0.00   0.0  0
 J4O  CONST_46  H25  N20  C16  C17   180.00   0.0  0
 J4O  CONST_47  H25  N20  C19  C18   180.00   0.0  0
 J4O  CONST_48  H3   C11  C12  C7    180.00   0.0  0
 J4O  CONST_49  H4   C12  C7   C8    180.00   0.0  0
 J4O  CONST_50  H23  N13  C9   C8      0.00   0.0  0
 J4O  CONST_51  H3   C11  C10  C9    180.00   0.0  0
 J4O  CONST_52  H22  C8   C9   N13     0.00   0.0  0
 J4O  CONST_53  H3   C11  C10  N15     0.00   0.0  0
 J4O  CONST_54  H23  N13  C14  N15   180.00   0.0  0
 J4O  CONST_55  H4   C12  C7   N3      0.00   0.0  0
 J4O  CONST_56  H22  C8   C7   N3      0.00   0.0  0
 J4O  Var_01    C4   C5   O6   C1    -58.15  30.0  1
 J4O  Var_02    C4   N3   C2   C1     54.65  30.0  1
 J4O  Var_03    C7   N3   C2   C1   -167.98  30.0  1
 J4O  Var_04    C4   N3   C7   C12   -55.07  30.0  2
 J4O  Var_05    C2   N3   C7   C12   169.89  30.0  2
 J4O  Var_06    C5   C4   N3   C2    -54.75  30.0  1
 J4O  Var_07    C8   C7   N3   C2     -8.33  30.0  3
 J4O  Var_08    C5   O6   C1   C2     58.43  30.0  1
 J4O  Var_09    C8   C7   N3   C4    126.71  30.0  3
 J4O  Var_10    C7   N3   C4   C5    167.45  30.0  1
 J4O  Var_11    O6   C5   C4   N3     56.43  30.0  1
 J4O  Var_12    O6   C1   C2   N3    -56.78  30.0  1
 J4O  Var_13    H20  C5   O6   C1   -178.59  30.0  1
 J4O  Var_14    H21  C5   O6   C1     63.73  30.0  1
 J4O  Var_15    H18  C4   N3   C2   -174.38  30.0  1
 J4O  Var_16    H19  C4   N3   C2     66.81  30.0  1
 J4O  Var_17    H5   C2   N3   C4    173.37  30.0  1
 J4O  Var_18    H6   C2   N3   C4    -67.37  30.0  1
 J4O  Var_19    H1   C1   O6   C5    178.97  30.0  1
 J4O  Var_20    H2   C1   O6   C5    -63.44  30.0  1
 J4O  Var_21    H18  C4   N3   C7     47.82  30.0  1
 J4O  Var_22    H19  C4   N3   C7    -70.99  30.0  1
 J4O  Var_23    H5   C2   N3   C7    -49.27  30.0  1
 J4O  Var_24    H6   C2   N3   C7     70.00  30.0  1
 J4O  Var_25    H20  C5   C4   N3    175.60  30.0  1
 J4O  Var_26    H21  C5   C4   N3    -66.14  30.0  1
 J4O  Var_27    H1   C1   C2   N3   -176.09  30.0  1
 J4O  Var_28    H2   C1   C2   N3     65.88  30.0  1
 J4O  Var_29    H18  C4   C5   O6    177.48  30.0  1
 J4O  Var_30    H19  C4   C5   O6    -65.76  30.0  1
 J4O  Var_31    H5   C2   C1   O6   -176.53  30.0  1
 J4O  Var_32    H6   C2   C1   O6     66.69  30.0  1
 J4O  Var_33    C22  C21  C17  C16    95.28  30.0  2
 J4O  Var_34    O25  C23  C18  C17     9.10  30.0  2
 J4O  Var_35    C24  C23  C18  C17  -170.53  30.0  2
 J4O  Var_36    C22  C21  C17  C18   -86.19  30.0  2
 J4O  Var_37    O25  C23  C18  C19  -170.69  30.0  2
 J4O  Var_38    C24  C23  C18  C19     9.68  30.0  2
 J4O  Var_39    H7   C21  C17  C16   -25.46  30.0  2
 J4O  Var_40    H8   C21  C17  C16  -142.19  30.0  2
 J4O  Var_41    H7   C21  C17  C18   153.08  30.0  2
 J4O  Var_42    H8   C21  C17  C18    36.35  30.0  2
 J4O  Var_43    H15  C26  C19  C18    56.35  30.0  2
 J4O  Var_44    H16  C26  C19  C18   176.02  30.0  2
 J4O  Var_45    H17  C26  C19  C18   -64.29  30.0  2
 J4O  Var_46    H15  C26  C19  N20  -121.93  30.0  2
 J4O  Var_47    H16  C26  C19  N20    -2.27  30.0  2
 J4O  Var_48    H17  C26  C19  N20   117.42  30.0  2
 J4O  Var_49    H9   C22  C21  C17   179.45  30.0  3
 J4O  Var_50    H10  C22  C21  C17   -60.92  30.0  3
 J4O  Var_51    H11  C22  C21  C17    59.41  30.0  3
 J4O  Var_52    H12  C24  C23  C18   174.50  30.0  3
 J4O  Var_53    H13  C24  C23  C18   -65.75  30.0  3
 J4O  Var_54    H14  C24  C23  C18    53.82  30.0  3
 J4O  Var_55    H12  C24  C23  O25    -5.13  30.0  3
 J4O  Var_56    H13  C24  C23  O25   114.62  30.0  3
 J4O  Var_57    H14  C24  C23  O25  -125.82  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
 J4O  plan-1  C14  0.020
 J4O  plan-1  C16  0.020
 J4O  plan-1  C17  0.020
 J4O  plan-1  C18  0.020
 J4O  plan-1  C19  0.020
 J4O  plan-1  C21  0.020
 J4O  plan-1  C23  0.020
 J4O  plan-1  C26  0.020
 J4O  plan-1  N20  0.020
 J4O  plan-1  H25  0.020
 J4O  plan-2  C10  0.020
 J4O  plan-2  C11  0.020
 J4O  plan-2  C12  0.020
 J4O  plan-2  C14  0.020
 J4O  plan-2  C16  0.020
 J4O  plan-2  C7   0.020
 J4O  plan-2  C8   0.020
 J4O  plan-2  C9   0.020
 J4O  plan-2  N13  0.020
 J4O  plan-2  N15  0.020
 J4O  plan-2  N3   0.020
 J4O  plan-2  H3   0.020
 J4O  plan-2  H4   0.020
 J4O  plan-2  H22  0.020
 J4O  plan-2  H23  0.020
 J4O  plan-3  C18  0.020
 J4O  plan-3  C23  0.020
 J4O  plan-3  C24  0.020
 J4O  plan-3  O25  0.020

