# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 00:19:24 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: 2-ethoxy-4-[2-({(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl}amino)-2-oxoethyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(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
 BJX  BJX  '2-ethoxy-4-[2-({(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl}amino)-2-oxoethyl]benzoic acid'  ligand  68  33  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BJX
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
 BJX  C9   C  CH1    0  -0.242   3.1730   2.8607   0.8028
 BJX  C10  C  CR16   0  -0.303   4.2949  -2.6648   0.1869
 BJX  C11  C  CR16   0  -0.329   2.4379  -1.7925   2.0367
 BJX  C12  C  CH3    0  -0.659   1.8349   3.5588   1.0265
 BJX  C13  C  CH3    0  -0.653   4.3133   3.7178   1.3447
 BJX  C14  C  CR16   0  -0.270   3.9644  -3.4757   1.2658
 BJX  C15  C  CR16   0  -0.254   3.0259  -3.0435   2.1881
 BJX  C16  C  C      0   0.559  -0.2138   0.2668   1.0415
 BJX  C17  C  CH2    0  -0.703  -1.4089   0.6176   1.9163
 BJX  C18  C  CR6    0   0.175  -2.6975   0.0497   1.4055
 BJX  C19  C  CR16   0  -0.445  -3.4290   0.7452   0.4472
 BJX  C20  C  CR16   0  -0.333  -3.1807  -1.1624   1.8739
 BJX  C8   C  CH2    0  -0.416   3.2590   1.4581   1.4078
 BJX  C7   C  CR6    0   0.100   2.7725  -0.9627   0.9754
 BJX  C6   C  CR6    0   0.279   3.7074  -1.4122   0.0273
 BJX  C5   C  CH1    0  -0.116   2.2278   0.4511   0.8781
 BJX  C4   C  CH2    0  -0.442   4.6793   0.7014  -3.5555
 BJX  C3   C  CH2    0  -0.431   5.6578   0.6480  -2.3881
 BJX  C2   C  CH2    0  -0.437   3.2415   0.5904  -3.0621
 BJX  C1   C  CH2    0  -0.295   5.4022  -0.5729  -1.5163
 BJX  O2   O  O      0  -0.591  -6.5929  -1.6031  -1.3396
 BJX  N    N  NT     0  -0.502   4.0270  -0.5631  -1.0541
 BJX  C    C  CH2    0  -0.318   3.0752  -0.6199  -2.1572
 BJX  O    O  O      0  -0.475  -0.3235  -0.2485  -0.0594
 BJX  C21  C  CR6    0   0.372  -4.6231   0.2338  -0.0594
 BJX  C22  C  CR16   0  -0.264  -4.3821  -1.6583   1.3844
 BJX  C23  C  CR6    0  -0.174  -5.1141  -0.9982   0.4061
 BJX  C24  C  C      0   0.370  -6.3910  -1.6463  -0.1141
 BJX  C25  C  CH2    0  -0.188  -4.9532   2.1703  -1.4139
 BJX  C26  C  CH3    0  -0.678  -5.9891   2.6851  -2.3855
 BJX  N1   N  NH1    0  -0.642   0.9711   0.6051   1.5774
 BJX  O3   O  OC    -1  -0.605  -7.1048  -2.2014   0.7448
 BJX  H1   H  HCH1   0   0.223   3.3213   2.7473  -0.2783
 BJX  H2   H  HCR6   0   0.252   5.0163  -3.0173  -0.5400
 BJX  H3   H  HCR6   0   0.238   1.7153  -1.4579   2.7710
 BJX  H4   H  HCH3   0   0.212   1.5997   3.6337   2.0914
 BJX  H5   H  HCH3   0   0.225   1.8661   4.5740   0.6265
 BJX  H6   H  HCH3   0   0.231   1.0080   3.0437   0.5391
 BJX  H7   H  HCH3   0   0.223   5.2859   3.2649   1.1433
 BJX  H8   H  HCH3   0   0.225   4.3100   4.7108   0.8924
 BJX  H9   H  HCH3   0   0.214   4.2243   3.8472   2.4262
 BJX  H10  H  HCR6   0   0.250   4.4319  -4.4461   1.3736
 BJX  H11  H  HCR6   0   0.248   2.7537  -3.6702   3.0276
 BJX  H12  H  HCH2   0   0.286  -1.2183   0.2792   2.9379
 BJX  H13  H  HCH2   0   0.292  -1.4696   1.7092   1.9687
 BJX  H14  H  HCR6   0   0.267  -3.0496   1.7018   0.1112
 BJX  H15  H  HCR6   0   0.238  -2.6311  -1.7150   2.6266
 BJX  H16  H  HCH2   0   0.250   4.2534   1.0672   1.1869
 BJX  H17  H  HCH2   0   0.222   3.1918   1.5099   2.5019
 BJX  H18  H  HCH1   0   0.261   2.0405   0.6919  -0.1682
 BJX  H19  H  HCH2   0   0.232   4.8172   1.6191  -4.1313
 BJX  H20  H  HCH2   0   0.211   4.8865  -0.1291  -4.2393
 BJX  H21  H  HCH2   0   0.229   6.6877   0.6245  -2.7518
 BJX  H22  H  HCH2   0   0.217   5.5548   1.5467  -1.7725
 BJX  H23  H  HCH2   0   0.221   2.9656   1.4919  -2.5057
 BJX  H24  H  HCH2   0   0.230   2.5504   0.5119  -3.9046
 BJX  H25  H  HCH2   0   0.194   5.6470  -1.4827  -2.0899
 BJX  H26  H  HCH2   0   0.240   6.0635  -0.5587  -0.6476
 BJX  H27  H  HCH2   0   0.245   2.0603  -0.6582  -1.7570
 BJX  H28  H  HCH2   0   0.211   3.2133  -1.5426  -2.7461
 BJX  H29  H  HCR6   0   0.242  -4.7623  -2.5959   1.7698
 BJX  H30  H  HCH2   0   0.217  -4.8464   2.8625  -0.5711
 BJX  H31  H  HCH2   0   0.218  -3.9761   2.1006  -1.9050
 BJX  H32  H  HCH3   0   0.234  -5.6850   3.6645  -2.7540
 BJX  H33  H  HCH3   0   0.233  -6.0952   2.0217  -3.2437
 BJX  H34  H  HCH3   0   0.233  -6.9633   2.7945  -1.9087
 BJX  H35  H  HNH1   0   0.399   0.9847   1.0114   2.4995
 BJX  O1   O  O2     0  -0.452  -5.3742   0.8950  -0.9606

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
 BJX  C13  C9   single    1.526  0.020  1.526
 BJX  C12  C9   single    1.526  0.020  1.526
 BJX  C9   C8   single    1.530  0.020  1.530
 BJX  C8   C5   single    1.536  0.020  1.536
 BJX  C11  C15  aromatic  1.391  0.020  1.391
 BJX  C11  C7   aromatic  1.388  0.020  1.388
 BJX  C5   C7   single    1.518  0.020  1.518
 BJX  C5   N1   single    1.446  0.020  1.446
 BJX  O    C16  double    1.221  0.020  1.221
 BJX  C15  C14  aromatic  1.385  0.020  1.385
 BJX  C7   C6   aromatic  1.405  0.020  1.405
 BJX  C26  C25  single    1.511  0.020  1.511
 BJX  C25  O1   single    1.417  0.020  1.417
 BJX  C16  N1   single    1.344  0.020  1.344
 BJX  C16  C17  single    1.522  0.020  1.522
 BJX  C    N    single    1.458  0.020  1.458
 BJX  C    C2   single    1.520  0.020  1.520
 BJX  C14  C10  aromatic  1.389  0.020  1.389
 BJX  C6   C10  aromatic  1.393  0.020  1.393
 BJX  C6   N    single    1.412  0.020  1.412
 BJX  N    C1   single    1.451  0.020  1.451
 BJX  C2   C4   single    1.524  0.020  1.524
 BJX  O1   C21  single    1.347  0.020  1.347
 BJX  C19  C21  aromatic  1.394  0.020  1.394
 BJX  C19  C18  aromatic  1.392  0.020  1.392
 BJX  C17  C18  single    1.498  0.020  1.498
 BJX  C21  C23  aromatic  1.406  0.020  1.406
 BJX  C18  C20  aromatic  1.386  0.020  1.386
 BJX  C4   C3   single    1.524  0.020  1.524
 BJX  C1   C3   single    1.522  0.020  1.522
 BJX  O2   C24  deloc     1.243  0.020  1.243
 BJX  C20  C22  aromatic  1.389  0.020  1.389
 BJX  C23  C24  single    1.524  0.020  1.524
 BJX  C23  C22  aromatic  1.389  0.020  1.389
 BJX  C24  O3   deloc     1.247  0.020  1.247
 BJX  C9   H1   single    0.970  0.020  1.090
 BJX  C10  H2   single    0.930  0.020  1.080
 BJX  C11  H3   single    0.930  0.020  1.080
 BJX  C12  H4   single    0.970  0.020  1.090
 BJX  C12  H5   single    0.970  0.020  1.090
 BJX  C12  H6   single    0.970  0.020  1.090
 BJX  C13  H7   single    0.970  0.020  1.090
 BJX  C13  H8   single    0.970  0.020  1.090
 BJX  C13  H9   single    0.970  0.020  1.090
 BJX  C14  H10  single    0.930  0.020  1.080
 BJX  C15  H11  single    0.930  0.020  1.080
 BJX  C17  H12  single    0.970  0.020  1.090
 BJX  C17  H13  single    0.970  0.020  1.090
 BJX  C19  H14  single    0.930  0.020  1.080
 BJX  C20  H15  single    0.930  0.020  1.080
 BJX  C8   H16  single    0.970  0.020  1.090
 BJX  C8   H17  single    0.970  0.020  1.090
 BJX  C5   H18  single    0.970  0.020  1.090
 BJX  C4   H19  single    0.970  0.020  1.090
 BJX  C4   H20  single    0.970  0.020  1.090
 BJX  C3   H21  single    0.970  0.020  1.090
 BJX  C3   H22  single    0.970  0.020  1.090
 BJX  C2   H23  single    0.970  0.020  1.090
 BJX  C2   H24  single    0.970  0.020  1.090
 BJX  C1   H25  single    0.970  0.020  1.090
 BJX  C1   H26  single    0.970  0.020  1.090
 BJX  C    H27  single    0.970  0.020  1.090
 BJX  C    H28  single    0.970  0.020  1.090
 BJX  C22  H29  single    0.930  0.020  1.080
 BJX  C25  H30  single    0.970  0.020  1.090
 BJX  C25  H31  single    0.970  0.020  1.090
 BJX  C26  H32  single    0.970  0.020  1.090
 BJX  C26  H33  single    0.970  0.020  1.090
 BJX  C26  H34  single    0.970  0.020  1.090
 BJX  N1   H35  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
 BJX  H1   C9   C8   106.70  3.000
 BJX  H1   C9   C13  107.88  3.000
 BJX  C8   C9   C13  109.42  3.000
 BJX  H1   C9   C12  108.08  3.000
 BJX  C8   C9   C12  114.26  3.000
 BJX  C13  C9   C12  110.26  3.000
 BJX  H2   C10  C6   119.78  3.000
 BJX  H2   C10  C14  119.32  3.000
 BJX  C6   C10  C14  120.90  3.000
 BJX  H3   C11  C7   119.64  3.000
 BJX  H3   C11  C15  119.08  3.000
 BJX  C7   C11  C15  121.27  3.000
 BJX  H6   C12  H5   107.30  3.000
 BJX  H6   C12  H4   107.75  3.000
 BJX  H5   C12  H4   107.42  3.000
 BJX  H6   C12  C9   112.57  3.000
 BJX  H5   C12  C9   110.29  3.000
 BJX  H4   C12  C9   111.28  3.000
 BJX  H9   C13  H8   107.59  3.000
 BJX  H9   C13  H7   107.71  3.000
 BJX  H8   C13  H7   107.68  3.000
 BJX  H9   C13  C9   110.92  3.000
 BJX  H8   C13  C9   111.20  3.000
 BJX  H7   C13  C9   111.55  3.000
 BJX  H10  C14  C15  120.40  3.000
 BJX  H10  C14  C10  119.85  3.000
 BJX  C15  C14  C10  119.74  3.000
 BJX  H11  C15  C14  120.41  3.000
 BJX  H11  C15  C11  119.93  3.000
 BJX  C14  C15  C11  119.65  3.000
 BJX  N1   C16  O    123.05  3.000
 BJX  N1   C16  C17  113.90  3.000
 BJX  O    C16  C17  123.04  3.000
 BJX  H13  C17  H12  105.89  3.000
 BJX  H13  C17  C18  110.28  3.000
 BJX  H12  C17  C18  110.57  3.000
 BJX  H13  C17  C16  107.51  3.000
 BJX  H12  C17  C16  109.20  3.000
 BJX  C18  C17  C16  113.09  3.000
 BJX  C20  C18  C19  119.10  3.000
 BJX  C20  C18  C17  121.07  3.000
 BJX  C19  C18  C17  119.83  3.000
 BJX  H14  C19  C21  120.76  3.000
 BJX  H14  C19  C18  118.10  3.000
 BJX  C21  C19  C18  121.13  3.000
 BJX  H15  C20  C22  120.11  3.000
 BJX  H15  C20  C18  120.25  3.000
 BJX  C22  C20  C18  119.64  3.000
 BJX  H17  C8   H16  105.94  3.000
 BJX  H17  C8   C5   109.50  3.000
 BJX  H16  C8   C5   107.89  3.000
 BJX  H17  C8   C9   110.34  3.000
 BJX  H16  C8   C9   107.44  3.000
 BJX  C5   C8   C9   115.28  3.000
 BJX  C5   C7   C6   119.56  3.000
 BJX  C6   C7   C11  119.01  3.000
 BJX  C5   C7   C11  121.28  3.000
 BJX  N    C6   C7   118.36  3.000
 BJX  N    C6   C10  122.23  3.000
 BJX  C7   C6   C10  119.41  3.000
 BJX  H18  C5   N1   106.94  3.000
 BJX  H18  C5   C7   109.20  3.000
 BJX  N1   C5   C7   112.32  3.000
 BJX  H18  C5   C8   107.56  3.000
 BJX  N1   C5   C8   110.30  3.000
 BJX  C7   C5   C8   110.34  3.000
 BJX  H20  C4   H19  106.51  3.000
 BJX  H20  C4   C2   108.98  3.000
 BJX  H19  C4   C2   110.54  3.000
 BJX  H20  C4   C3   109.27  3.000
 BJX  H19  C4   C3   110.62  3.000
 BJX  C2   C4   C3   110.80  3.000
 BJX  H22  C3   H21  107.08  3.000
 BJX  H22  C3   C1   108.71  3.000
 BJX  H21  C3   C1   109.38  3.000
 BJX  H22  C3   C4   109.98  3.000
 BJX  H21  C3   C4   110.55  3.000
 BJX  C1   C3   C4   111.04  3.000
 BJX  H24  C2   H23  106.96  3.000
 BJX  H24  C2   C    109.43  3.000
 BJX  H23  C2   C    109.00  3.000
 BJX  H24  C2   C4   110.63  3.000
 BJX  H23  C2   C4   110.01  3.000
 BJX  C    C2   C4   110.72  3.000
 BJX  H26  C1   H25  106.86  3.000
 BJX  H26  C1   N    108.70  3.000
 BJX  H25  C1   N    112.44  3.000
 BJX  H26  C1   C3   110.09  3.000
 BJX  H25  C1   C3   109.06  3.000
 BJX  N    C1   C3   109.65  3.000
 BJX  C    N    C1   112.18  3.000
 BJX  C1   N    C6   117.04  3.000
 BJX  C    N    C6   114.10  3.000
 BJX  H28  C    H27  106.42  3.000
 BJX  H28  C    N    110.77  3.000
 BJX  H27  C    N    109.32  3.000
 BJX  H28  C    C2   109.53  3.000
 BJX  H27  C    C2   110.36  3.000
 BJX  N    C    C2   110.36  3.000
 BJX  C23  C21  O1   117.20  3.000
 BJX  C23  C21  C19  120.02  3.000
 BJX  O1   C21  C19  122.74  3.000
 BJX  H29  C22  C23  118.51  3.000
 BJX  H29  C22  C20  119.17  3.000
 BJX  C23  C22  C20  122.31  3.000
 BJX  C24  C23  C22  118.69  3.000
 BJX  C22  C23  C21  117.76  3.000
 BJX  C24  C23  C21  123.54  3.000
 BJX  O3   C24  C23  115.72  3.000
 BJX  O3   C24  O2   126.98  3.000
 BJX  C23  C24  O2   117.26  3.000
 BJX  H31  C25  H30  107.33  3.000
 BJX  H31  C25  C26  110.18  3.000
 BJX  H30  C25  C26  110.25  3.000
 BJX  H31  C25  O1   110.55  3.000
 BJX  H30  C25  O1   110.57  3.000
 BJX  C26  C25  O1   107.98  3.000
 BJX  H34  C26  H33  108.57  3.000
 BJX  H34  C26  H32  107.88  3.000
 BJX  H33  C26  H32  107.93  3.000
 BJX  H34  C26  C25  111.45  3.000
 BJX  H33  C26  C25  111.45  3.000
 BJX  H32  C26  C25  109.42  3.000
 BJX  H35  N1   C5   118.26  3.000
 BJX  H35  N1   C16  118.58  3.000
 BJX  C5   N1   C16  123.13  3.000
 BJX  C25  O1   C21  119.35  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
 BJX  CONST_01  C11  C15  C14  C10     0.00   0.0  0
 BJX  CONST_02  C11  C7   C6   C10     0.00   0.0  0
 BJX  CONST_03  C7   C11  C15  C14     0.00   0.0  0
 BJX  CONST_04  C7   C6   C10  C14     0.00   0.0  0
 BJX  CONST_05  C6   C7   C11  C15     0.00   0.0  0
 BJX  CONST_06  C6   C10  C14  C15     0.00   0.0  0
 BJX  CONST_07  C23  C21  C19  C18     0.00   0.0  0
 BJX  CONST_08  C23  C22  C20  C18     0.00   0.0  0
 BJX  CONST_09  C22  C23  C21  C19     0.00   0.0  0
 BJX  CONST_10  C22  C20  C18  C19     0.00   0.0  0
 BJX  CONST_11  C21  C19  C18  C20     0.00   0.0  0
 BJX  CONST_12  C21  C23  C22  C20     0.00   0.0  0
 BJX  CONST_13  N    C6   C7   C11   180.00   0.0  0
 BJX  CONST_14  N    C6   C10  C14   180.00   0.0  0
 BJX  CONST_15  C5   C7   C6   C10   180.00   0.0  0
 BJX  CONST_16  C5   C7   C11  C15   180.00   0.0  0
 BJX  CONST_17  C21  C19  C18  C17   180.00   0.0  0
 BJX  CONST_18  C22  C20  C18  C17   180.00   0.0  0
 BJX  CONST_19  O1   C21  C19  C18   180.00   0.0  0
 BJX  CONST_20  C24  C23  C21  C19   180.00   0.0  0
 BJX  CONST_21  C24  C23  C22  C20   180.00   0.0  0
 BJX  CONST_22  N    C6   C7   C5      0.00   0.0  0
 BJX  CONST_23  C22  C23  C21  O1    180.00   0.0  0
 BJX  CONST_24  H11  C15  C14  C10   180.00   0.0  0
 BJX  CONST_25  H10  C14  C15  C11   180.00   0.0  0
 BJX  CONST_26  H3   C11  C15  C14   180.00   0.0  0
 BJX  CONST_27  H2   C10  C14  C15   180.00   0.0  0
 BJX  CONST_28  H29  C22  C20  C18   180.00   0.0  0
 BJX  CONST_29  H15  C20  C18  C19   180.00   0.0  0
 BJX  CONST_30  H14  C19  C18  C20   180.00   0.0  0
 BJX  CONST_31  C5   N1   C16  C17   180.00   0.0  0
 BJX  CONST_32  O    C16  N1   C5      0.00   0.0  0
 BJX  CONST_33  H35  N1   C16  C17     0.00   0.0  0
 BJX  Var_01    C    N    C6   C10    98.13  30.0  2
 BJX  Var_02    C2   C    N    C6    162.81  30.0  1
 BJX  Var_03    C3   C1   N    C6   -164.07  30.0  1
 BJX  Var_04    N    C    C2   C4     55.49  30.0  1
 BJX  Var_05    N    C1   C3   C4    -56.47  30.0  1
 BJX  Var_06    C    C2   C4   C3    -51.92  30.0  1
 BJX  Var_07    C1   C3   C4   C2     52.61  30.0  1
 BJX  Var_08    C19  C18  C17  C16   -85.47  30.0  2
 BJX  Var_09    C21  C23  C24  O2     41.67  30.0  2
 BJX  Var_10    O    C16  C17  C18    10.31  30.0  1
 BJX  Var_11    C26  C25  O1   C21  -178.81  30.0  1
 BJX  Var_12    C5   C8   C9   C12    59.88  30.0  3
 BJX  Var_13    H7   C13  C9   C12  -176.67  30.0  3
 BJX  Var_14    H4   C12  C9   C13   -66.45  30.0  3
 BJX  Var_15    H32  C26  C25  O1   -179.67  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 BJX  chir_01  C5  C8  C7  N1  negativ

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
 BJX  plan-1  C10  0.020
 BJX  plan-1  C11  0.020
 BJX  plan-1  C14  0.020
 BJX  plan-1  C15  0.020
 BJX  plan-1  C7   0.020
 BJX  plan-1  C6   0.020
 BJX  plan-1  C5   0.020
 BJX  plan-1  N    0.020
 BJX  plan-1  H2   0.020
 BJX  plan-1  H3   0.020
 BJX  plan-1  H10  0.020
 BJX  plan-1  H11  0.020
 BJX  plan-2  C17  0.020
 BJX  plan-2  C18  0.020
 BJX  plan-2  C19  0.020
 BJX  plan-2  C20  0.020
 BJX  plan-2  C21  0.020
 BJX  plan-2  C22  0.020
 BJX  plan-2  C23  0.020
 BJX  plan-2  C24  0.020
 BJX  plan-2  H14  0.020
 BJX  plan-2  H15  0.020
 BJX  plan-2  H29  0.020
 BJX  plan-2  O1   0.020
 BJX  plan-3  C16  0.020
 BJX  plan-3  C17  0.020
 BJX  plan-3  C5   0.020
 BJX  plan-3  O    0.020
 BJX  plan-3  N1   0.020
 BJX  plan-3  H35  0.020
 BJX  plan-4  O2   0.020
 BJX  plan-4  C23  0.020
 BJX  plan-4  C24  0.020
 BJX  plan-4  O3   0.020

