# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 23:40:45 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1ccccc1c2ccc(NC(=O)c3cc(nn3c4cccc(c4)C5=NNC(=O)N5)C(F)(F)F)c(F)c2
#
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
 LGJ  LGJ  N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide  ligand  59  41  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LGJ
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
 LGJ  C1    C  CR16  0  -0.220  -8.1903   0.7719   1.8539
 LGJ  C2    C  CR16  0  -0.251  -8.8451  -0.3012   1.2715
 LGJ  C3    C  CR16  0  -0.240   2.6928  -2.0131  -2.1074
 LGJ  C4    C  CR16  0  -0.278  -6.8353   0.9630   1.6284
 LGJ  C5    C  CR16  0  -0.240  -3.6687  -0.3612   1.2816
 LGJ  C6    C  CR16  0  -0.287   3.7522  -2.7360  -1.5788
 LGJ  C7    C  CR16  0  -0.269   2.4080  -0.7419  -1.6404
 LGJ  C8    C  CR16  0  -0.295  -2.3290  -0.0237   1.1674
 LGJ  C9    C  CR16  0  -0.227  -8.1424  -1.1742   0.4564
 LGJ  C10   C  CR16  0  -0.428  -4.2799   1.4906  -0.1055
 LGJ  C11   C  CR16  0  -0.315   4.2480  -0.9167  -0.0843
 LGJ  C12   C  CR15  0  -0.529   1.9776   2.9427   0.5621
 LGJ  C13   C  CR6   0  -0.031  -4.6567   0.3814   0.6474
 LGJ  C14   C  CR6   0   0.157  -6.1005   0.0898   0.8301
 LGJ  C15   C  CR6   0   0.055   4.5407  -2.1901  -0.5696
 LGJ  C16   C  CR6   0   0.372   3.1881  -0.2134  -0.6213
 LGJ  C17   C  CR6   0   0.218  -1.9378   1.0711   0.3983
 LGJ  C18   C  CR6   0   0.493  -2.9467   1.8052  -0.2220
 LGJ  C19   C  CR6   0  -0.267  -6.7831  -0.9812   0.2415
 LGJ  C20   C  CR5   0   0.327   1.7375   1.6221   0.2640
 LGJ  C21   C  CR5   0   0.008   3.3448   3.0994   0.3100
 LGJ  C22   C  CR5   0   0.498   5.6686  -2.9220  -0.0040
 LGJ  C23   C  CR5   0   0.618   7.1283  -4.5616   0.3937
 LGJ  C24   C  C     0   0.504   0.5131   0.8108   0.4686
 LGJ  C25   C  CH3   0  -0.790  -5.4319  -1.2169  -2.2306
 LGJ  C26   C  CT    0   1.081   4.1722   4.3184   0.5118
 LGJ  N27   N  N     0  -0.259   3.8973   1.9826  -0.1149
 LGJ  N28   N  N     0  -0.269   6.4834  -2.4411   0.8761
 LGJ  N29   N  NR5   0  -0.449   2.9225   1.0922  -0.1340
 LGJ  N30   N  NR15  0  -0.736   6.0136  -4.2019  -0.3308
 LGJ  N31   N  NR15  0  -0.503   7.3647  -3.4344   1.1184
 LGJ  N32   N  NH1   0  -0.747  -0.6238   1.5080   0.2298
 LGJ  O33   O  O     0  -0.500   7.7365  -5.6163   0.3831
 LGJ  O34   O  O     0  -0.426   0.5694  -0.3445   0.8359
 LGJ  O35   O  OS    0  -0.656  -4.8056  -2.7184  -0.1476
 LGJ  O36   O  OS    0  -0.667  -6.9914  -3.1010  -1.2946
 LGJ  F37   F  F     0  -0.310  -2.5907   2.8735  -0.9549
 LGJ  F38   F  F     0  -0.312   4.6734   4.3768   1.7527
 LGJ  F39   F  F     0  -0.305   5.2036   4.3644  -0.3311
 LGJ  F40   F  F     0  -0.306   3.4419   5.4228   0.3337
 LGJ  S41   S  S     0   1.204  -5.9716  -2.1632  -0.8265
 LGJ  H1    H  HCR6  0   0.276  -8.7314   1.4634   2.4857
 LGJ  H2    H  HCR6  0   0.275  -9.9012  -0.4595   1.4417
 LGJ  H4    H  HCR6  0   0.270  -6.3270   1.8017   2.0860
 LGJ  H5    H  HCR6  0   0.263  -3.9393  -1.2082   1.8947
 LGJ  H6    H  HCR6  0   0.254   3.9521  -3.7225  -1.9756
 LGJ  H7    H  HCR6  0   0.291   1.6017  -0.1662  -2.0753
 LGJ  H8    H  HCR6  0   0.293  -1.5971  -0.6161   1.6911
 LGJ  H9    H  HCR6  0   0.289  -8.6584  -1.9999  -0.0121
 LGJ  H10   H  HCR6  0   0.290  -5.0167   2.1023  -0.6111
 LGJ  H11   H  HCR6  0   0.282   4.8406  -0.4831   0.7101
 LGJ  H12   H  HCR5  0   0.310   1.2801   3.6698   0.9444
 LGJ  H25   H  HCH3  0   0.291  -4.6911  -0.4803  -1.9327
 LGJ  H25A  H  HCH3  0   0.316  -4.9854  -1.9247  -2.9288
 LGJ  H25B  H  HCH3  0   0.298  -6.2905  -0.7314  -2.6880
 LGJ  HN30  H  HNR5  0   0.434   5.5527  -4.8172  -0.9818
 LGJ  HN31  H  HNR5  0   0.432   8.1200  -3.2968   1.7708
 LGJ  HN32  H  HNH1  0   0.431  -0.5123   2.4173  -0.1944
 LGJ  H3    H  HCR6  0   0.281   2.0948  -2.4408  -2.9000

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
 LGJ  C1   C2    aromatic  1.385  0.020  1.385
 LGJ  C1   C4    aromatic  1.387  0.020  1.387
 LGJ  C2   C9    aromatic  1.386  0.020  1.386
 LGJ  C3   C6    aromatic  1.387  0.020  1.387
 LGJ  C3   C7    aromatic  1.384  0.020  1.384
 LGJ  C4   C14   aromatic  1.393  0.020  1.393
 LGJ  C5   C8    aromatic  1.386  0.020  1.386
 LGJ  C5   C13   aromatic  1.389  0.020  1.389
 LGJ  C6   C15   aromatic  1.392  0.020  1.392
 LGJ  C7   C16   aromatic  1.388  0.020  1.388
 LGJ  C8   C17   aromatic  1.394  0.020  1.394
 LGJ  C9   C19   aromatic  1.390  0.020  1.390
 LGJ  C10  C13   aromatic  1.393  0.020  1.393
 LGJ  C10  C18   aromatic  1.375  0.020  1.375
 LGJ  C11  C15   aromatic  1.394  0.020  1.394
 LGJ  C11  C16   aromatic  1.381  0.020  1.381
 LGJ  C12  C20   aromatic  1.375  0.020  1.375
 LGJ  C12  C21   aromatic  1.399  0.020  1.399
 LGJ  C13  C14   single    1.484  0.020  1.484
 LGJ  C14  C19   aromatic  1.400  0.020  1.400
 LGJ  C15  C22   single    1.459  0.020  1.459
 LGJ  C16  N29   single    1.419  0.020  1.419
 LGJ  C17  C18   aromatic  1.393  0.020  1.393
 LGJ  C17  N32   single    1.395  0.020  1.395
 LGJ  C18  F37   single    1.343  0.020  1.343
 LGJ  C19  S41   single    1.788  0.020  1.788
 LGJ  C20  C24   single    1.483  0.020  1.483
 LGJ  C20  N29   aromatic  1.358  0.020  1.358
 LGJ  C21  C26   single    1.487  0.020  1.487
 LGJ  C21  N27   aromatic  1.317  0.020  1.317
 LGJ  C22  N28   double    1.292  0.020  1.292
 LGJ  C22  N30   single    1.365  0.020  1.365
 LGJ  C23  N30   single    1.377  0.020  1.377
 LGJ  C23  N31   single    1.361  0.020  1.361
 LGJ  C23  O33   double    1.218  0.020  1.218
 LGJ  C24  N32   single    1.355  0.020  1.355
 LGJ  C24  O34   double    1.214  0.020  1.214
 LGJ  C25  S41   single    1.777  0.020  1.777
 LGJ  C26  F38   single    1.340  0.020  1.340
 LGJ  C26  F39   single    1.333  0.020  1.333
 LGJ  C26  F40   single    1.336  0.020  1.336
 LGJ  N27  N29   aromatic  1.320  0.020  1.320
 LGJ  N28  N31   single    1.350  0.020  1.350
 LGJ  O35  S41   double    1.459  0.020  1.459
 LGJ  O36  S41   double    1.462  0.020  1.462
 LGJ  C1   H1    single    0.930  0.020  1.080
 LGJ  C2   H2    single    0.930  0.020  1.080
 LGJ  C3   H3    single    0.930  0.020  1.080
 LGJ  C4   H4    single    0.930  0.020  1.080
 LGJ  C5   H5    single    0.930  0.020  1.080
 LGJ  C6   H6    single    0.930  0.020  1.080
 LGJ  C7   H7    single    0.930  0.020  1.080
 LGJ  C8   H8    single    0.930  0.020  1.080
 LGJ  C9   H9    single    0.930  0.020  1.080
 LGJ  C10  H10   single    0.930  0.020  1.080
 LGJ  C11  H11   single    0.930  0.020  1.080
 LGJ  C12  H12   single    0.930  0.020  1.080
 LGJ  C25  H25   single    0.970  0.020  1.090
 LGJ  C25  H25A  single    0.970  0.020  1.090
 LGJ  C25  H25B  single    0.970  0.020  1.090
 LGJ  N30  HN30  single    0.860  0.020  1.020
 LGJ  N31  HN31  single    0.860  0.020  1.020
 LGJ  N32  HN32  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
 LGJ  H1    C1   C4    119.71  3.000
 LGJ  H1    C1   C2    120.28  3.000
 LGJ  C4    C1   C2    120.01  3.000
 LGJ  H2    C2   C9    119.71  3.000
 LGJ  H2    C2   C1    120.58  3.000
 LGJ  C9    C2   C1    119.70  3.000
 LGJ  H3    C3   C7    119.79  3.000
 LGJ  H3    C3   C6    119.72  3.000
 LGJ  C7    C3   C6    120.49  3.000
 LGJ  H4    C4   C14   118.72  3.000
 LGJ  H4    C4   C1    119.80  3.000
 LGJ  C14   C4   C1    121.48  3.000
 LGJ  H5    C5   C13   120.01  3.000
 LGJ  H5    C5   C8    118.67  3.000
 LGJ  C13   C5   C8    121.31  3.000
 LGJ  H6    C6   C15   121.25  3.000
 LGJ  H6    C6   C3    118.46  3.000
 LGJ  C15   C6   C3    120.29  3.000
 LGJ  H7    C7   C16   120.75  3.000
 LGJ  H7    C7   C3    120.44  3.000
 LGJ  C16   C7   C3    118.80  3.000
 LGJ  H8    C8   C17   120.62  3.000
 LGJ  H8    C8   C5    118.85  3.000
 LGJ  C17   C8   C5    120.52  3.000
 LGJ  H9    C9   C19   120.42  3.000
 LGJ  H9    C9   C2    119.62  3.000
 LGJ  C19   C9   C2    119.97  3.000
 LGJ  H10   C10  C18   119.40  3.000
 LGJ  H10   C10  C13   121.22  3.000
 LGJ  C18   C10  C13   119.37  3.000
 LGJ  H11   C11  C16   120.13  3.000
 LGJ  H11   C11  C15   120.45  3.000
 LGJ  C16   C11  C15   119.41  3.000
 LGJ  H12   C12  C21   128.38  3.000
 LGJ  H12   C12  C20   127.73  3.000
 LGJ  C21   C12  C20   103.84  3.000
 LGJ  C14   C13  C10   119.09  3.000
 LGJ  C14   C13  C5    122.05  3.000
 LGJ  C10   C13  C5    118.70  3.000
 LGJ  C19   C14  C13   124.96  3.000
 LGJ  C19   C14  C4    117.61  3.000
 LGJ  C13   C14  C4    117.42  3.000
 LGJ  C22   C15  C11   119.06  3.000
 LGJ  C22   C15  C6    121.48  3.000
 LGJ  C11   C15  C6    119.45  3.000
 LGJ  N29   C16  C11   118.61  3.000
 LGJ  N29   C16  C7    119.83  3.000
 LGJ  C11   C16  C7    121.54  3.000
 LGJ  N32   C17  C18   117.60  3.000
 LGJ  N32   C17  C8    125.23  3.000
 LGJ  C18   C17  C8    117.14  3.000
 LGJ  F37   C18  C17   118.03  3.000
 LGJ  F37   C18  C10   119.02  3.000
 LGJ  C17   C18  C10   122.95  3.000
 LGJ  S41   C19  C14   122.39  3.000
 LGJ  S41   C19  C9    116.39  3.000
 LGJ  C14   C19  C9    121.22  3.000
 LGJ  N29   C20  C24   123.20  3.000
 LGJ  N29   C20  C12   106.62  3.000
 LGJ  C24   C20  C12   129.77  3.000
 LGJ  N27   C21  C26   120.38  3.000
 LGJ  N27   C21  C12   111.92  3.000
 LGJ  C26   C21  C12   127.67  3.000
 LGJ  N30   C22  N28   110.65  3.000
 LGJ  N30   C22  C15   124.96  3.000
 LGJ  N28   C22  C15   124.40  3.000
 LGJ  O33   C23  N31   129.45  3.000
 LGJ  O33   C23  N30   128.75  3.000
 LGJ  N31   C23  N30   101.80  3.000
 LGJ  O34   C24  N32   125.60  3.000
 LGJ  O34   C24  C20   121.62  3.000
 LGJ  N32   C24  C20   112.77  3.000
 LGJ  H25B  C25  H25A  110.12  3.000
 LGJ  H25B  C25  H25   110.56  3.000
 LGJ  H25A  C25  H25   109.67  3.000
 LGJ  H25B  C25  S41   109.29  3.000
 LGJ  H25A  C25  S41   106.54  3.000
 LGJ  H25   C25  S41   110.58  3.000
 LGJ  F40   C26  F39   108.07  3.000
 LGJ  F40   C26  F38   106.98  3.000
 LGJ  F39   C26  F38   107.15  3.000
 LGJ  F40   C26  C21   110.82  3.000
 LGJ  F39   C26  C21   111.90  3.000
 LGJ  F38   C26  C21   111.69  3.000
 LGJ  N29   N27  C21   105.47  3.000
 LGJ  N31   N28  C22   105.08  3.000
 LGJ  N27   N29  C20   112.15  3.000
 LGJ  N27   N29  C16   119.16  3.000
 LGJ  C20   N29  C16   128.55  3.000
 LGJ  HN30  N30  C23   123.42  3.000
 LGJ  HN30  N30  C22   127.71  3.000
 LGJ  C23   N30  C22   108.87  3.000
 LGJ  HN31  N31  N28   120.35  3.000
 LGJ  HN31  N31  C23   126.03  3.000
 LGJ  N28   N31  C23   113.61  3.000
 LGJ  HN32  N32  C24   116.42  3.000
 LGJ  HN32  N32  C17   115.90  3.000
 LGJ  C24   N32  C17   127.45  3.000
 LGJ  O36   S41  O35   117.53  3.000
 LGJ  O36   S41  C25   107.48  3.000
 LGJ  O35   S41  C25   109.12  3.000
 LGJ  O36   S41  C19   107.38  3.000
 LGJ  O35   S41  C19   109.66  3.000
 LGJ  C25   S41  C19   104.94  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
 LGJ  CONST_01  C19   C9   C2   C1     0.00   0.0  0
 LGJ  CONST_02  C13   C14  C4   C1   180.00   0.0  0
 LGJ  CONST_03  C19   C14  C4   C1     0.00   0.0  0
 LGJ  CONST_04  C14   C4   C1   C2     0.00   0.0  0
 LGJ  CONST_05  C14   C19  C9   C2     0.00   0.0  0
 LGJ  CONST_06  C11   C15  C6   C3     0.00   0.0  0
 LGJ  CONST_07  C11   C16  C7   C3     0.00   0.0  0
 LGJ  CONST_08  N29   C16  C7   C3   180.00   0.0  0
 LGJ  CONST_09  C9    C2   C1   C4     0.00   0.0  0
 LGJ  CONST_12  C9    C19  C14  C4     0.00   0.0  0
 LGJ  CONST_13  C18   C17  C8   C5     0.00   0.0  0
 LGJ  CONST_14  C18   C10  C13  C5     0.00   0.0  0
 LGJ  CONST_16  C16   C7   C3   C6     0.00   0.0  0
 LGJ  CONST_17  C16   C11  C15  C6     0.00   0.0  0
 LGJ  CONST_18  C15   C6   C3   C7     0.00   0.0  0
 LGJ  CONST_19  C15   C11  C16  C7     0.00   0.0  0
 LGJ  CONST_22  C10   C13  C5   C8     0.00   0.0  0
 LGJ  CONST_23  C14   C13  C5   C8   180.00   0.0  0
 LGJ  CONST_24  C10   C18  C17  C8     0.00   0.0  0
 LGJ  CONST_25  C13   C14  C19  C9   180.00   0.0  0
 LGJ  CONST_29  C16   N29  C20  C12  180.00   0.0  0
 LGJ  CONST_30  N27   N29  C20  C12    0.00   0.0  0
 LGJ  CONST_31  N29   N27  C21  C12    0.00   0.0  0
 LGJ  CONST_32  C17   C8   C5   C13    0.00   0.0  0
 LGJ  CONST_33  C17   C18  C10  C13    0.00   0.0  0
 LGJ  CONST_34  C18   C10  C13  C14  180.00   0.0  0
 LGJ  CONST_35  N29   C16  C11  C15  180.00   0.0  0
 LGJ  CONST_36  C21   N27  N29  C16  180.00   0.0  0
 LGJ  CONST_37  N27   C21  C12  C20    0.00   0.0  0
 LGJ  CONST_38  C21   N27  N29  C20    0.00   0.0  0
 LGJ  CONST_39  N29   C20  C12  C21    0.00   0.0  0
 LGJ  CONST_40  C22   C15  C6   C3   180.00   0.0  0
 LGJ  CONST_41  C22   C15  C11  C16  180.00   0.0  0
 LGJ  CONST_42  N31   N28  C22  C15  180.00   0.0  0
 LGJ  CONST_43  C23   N30  C22  C15  180.00   0.0  0
 LGJ  CONST_44  C23   N31  N28  C22    0.00   0.0  0
 LGJ  CONST_45  N31   C23  N30  C22    0.00   0.0  0
 LGJ  CONST_46  N28   C22  N30  C23    0.00   0.0  0
 LGJ  CONST_47  N30   C23  N31  N28    0.00   0.0  0
 LGJ  CONST_48  N31   N28  C22  N30    0.00   0.0  0
 LGJ  CONST_49  S41   C19  C9   C2   180.00   0.0  0
 LGJ  CONST_50  S41   C19  C14  C4   180.00   0.0  0
 LGJ  CONST_51  N32   C17  C8   C5   180.00   0.0  0
 LGJ  CONST_52  F37   C18  C17  C8   180.00   0.0  0
 LGJ  CONST_53  N32   C17  C18  C10  180.00   0.0  0
 LGJ  CONST_54  F37   C18  C10  C13  180.00   0.0  0
 LGJ  CONST_55  S41   C19  C14  C13    0.00   0.0  0
 LGJ  CONST_56  C24   C20  N29  C16    0.00   0.0  0
 LGJ  CONST_57  C26   C21  C12  C20  180.00   0.0  0
 LGJ  CONST_58  C24   C20  C12  C21  180.00   0.0  0
 LGJ  CONST_59  N27   N29  C20  C24  180.00   0.0  0
 LGJ  CONST_60  N29   N27  C21  C26  180.00   0.0  0
 LGJ  CONST_61  O33   C23  N30  C22  180.00   0.0  0
 LGJ  CONST_62  O33   C23  N31  N28  180.00   0.0  0
 LGJ  CONST_63  H9    C9   C2   C1   180.00   0.0  0
 LGJ  CONST_64  H4    C4   C1   C2   180.00   0.0  0
 LGJ  CONST_65  H2    C2   C1   C4   180.00   0.0  0
 LGJ  CONST_66  H10   C10  C13  C5   180.00   0.0  0
 LGJ  CONST_67  H7    C7   C3   C6   180.00   0.0  0
 LGJ  CONST_68  H11   C11  C15  C6   180.00   0.0  0
 LGJ  CONST_69  H6    C6   C3   C7   180.00   0.0  0
 LGJ  CONST_70  H1    C1   C2   C9   180.00   0.0  0
 LGJ  CONST_71  H5    C5   C13  C10  180.00   0.0  0
 LGJ  CONST_72  H8    C8   C5   C13  180.00   0.0  0
 LGJ  CONST_73  H3    C3   C6   C15  180.00   0.0  0
 LGJ  CONST_74  H12   C12  C21  N27  180.00   0.0  0
 LGJ  CONST_75  HN30  N30  C22  C15    0.00   0.0  0
 LGJ  CONST_76  HN31  N31  N28  C22  180.00   0.0  0
 LGJ  CONST_77  C20   C24  N32  C17  180.00   0.0  0
 LGJ  CONST_80  HN32  N32  C17  C8   180.00   0.0  0
 LGJ  CONST_81  O34   C24  N32  C17    0.00   0.0  0
 LGJ  Var_01    N28   C22  C15  C6   175.76  30.0  2
 LGJ  Var_02    C25   S41  C19  C9   115.94  30.0  2
 LGJ  Var_03    N32   C24  C20  C12   38.18  30.0  2
 LGJ  Var_04    F38   C26  C21  C12   88.27  30.0  2
 LGJ  Var_05    H25   C25  S41  C19   64.24  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
 LGJ  plan-1  C12   0.020
 LGJ  plan-1  C16   0.020
 LGJ  plan-1  C20   0.020
 LGJ  plan-1  C21   0.020
 LGJ  plan-1  C24   0.020
 LGJ  plan-1  C26   0.020
 LGJ  plan-1  N27   0.020
 LGJ  plan-1  N29   0.020
 LGJ  plan-1  H12   0.020
 LGJ  plan-2  C15   0.020
 LGJ  plan-2  C22   0.020
 LGJ  plan-2  C23   0.020
 LGJ  plan-2  N28   0.020
 LGJ  plan-2  N30   0.020
 LGJ  plan-2  N31   0.020
 LGJ  plan-2  O33   0.020
 LGJ  plan-2  HN30  0.020
 LGJ  plan-2  HN31  0.020
 LGJ  plan-3  C1    0.020
 LGJ  plan-3  C2    0.020
 LGJ  plan-3  C4    0.020
 LGJ  plan-3  C9    0.020
 LGJ  plan-3  C13   0.020
 LGJ  plan-3  C14   0.020
 LGJ  plan-3  C19   0.020
 LGJ  plan-3  S41   0.020
 LGJ  plan-3  H1    0.020
 LGJ  plan-3  H2    0.020
 LGJ  plan-3  H4    0.020
 LGJ  plan-3  H9    0.020
 LGJ  plan-4  C3    0.020
 LGJ  plan-4  C6    0.020
 LGJ  plan-4  C7    0.020
 LGJ  plan-4  C11   0.020
 LGJ  plan-4  C15   0.020
 LGJ  plan-4  C16   0.020
 LGJ  plan-4  C22   0.020
 LGJ  plan-4  N29   0.020
 LGJ  plan-4  H6    0.020
 LGJ  plan-4  H7    0.020
 LGJ  plan-4  H11   0.020
 LGJ  plan-4  H3    0.020
 LGJ  plan-5  C5    0.020
 LGJ  plan-5  C8    0.020
 LGJ  plan-5  C10   0.020
 LGJ  plan-5  C13   0.020
 LGJ  plan-5  C14   0.020
 LGJ  plan-5  C17   0.020
 LGJ  plan-5  C18   0.020
 LGJ  plan-5  N32   0.020
 LGJ  plan-5  F37   0.020
 LGJ  plan-5  H5    0.020
 LGJ  plan-5  H8    0.020
 LGJ  plan-5  H10   0.020
 LGJ  plan-6  C17   0.020
 LGJ  plan-6  C20   0.020
 LGJ  plan-6  C24   0.020
 LGJ  plan-6  N32   0.020
 LGJ  plan-6  O34   0.020
 LGJ  plan-6  HN32  0.020

