# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 03:10:40 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: 3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-yl-propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1c(CCC2CCCCC2)nnc1CCC(=O)Nc3cccc4ccccc34
#
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
 4LQ  4LQ  3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-yl-propanamide  ligand  62  30  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4LQ
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
 4LQ  C3   C  CR5   0   0.422   3.2518   2.0158   0.2481
 4LQ  C4   C  CR5   0   0.410   1.1602   2.5396   0.1299
 4LQ  C6   C  CH2   0  -0.558   4.5515   1.3317   0.0213
 4LQ  N1   N  N     0  -0.341   1.7030   3.2672   1.0645
 4LQ  N2   N  N     0  -0.345   3.0178   2.9377   1.1394
 4LQ  C7   C  CR6   0   0.308  -4.6217   0.2442   0.4875
 4LQ  C9   C  CH2   0  -0.417   4.6329  -0.0200   0.7390
 4LQ  C10  C  C     0   0.559  -2.5283   1.4503   0.0573
 4LQ  C11  C  CR66  0   0.074  -5.0772  -1.0459   0.0930
 4LQ  C12  C  CH2   0  -0.543  -0.2758   2.5604  -0.2579
 4LQ  C14  C  CR66  0   0.096  -6.4758  -1.2698  -0.0142
 4LQ  C15  C  CH2   0  -0.602  -1.0531   1.4232   0.3993
 4LQ  O13  O  O     0  -0.466  -3.0245   2.2818  -0.6780
 4LQ  N8   N  NH1   0  -0.757  -3.2395   0.4556   0.6477
 4LQ  C19  C  CR16  0  -0.303  -4.1935  -2.1119  -0.2008
 4LQ  C23  C  CR16  0  -0.251  -4.6752  -3.3420  -0.5592
 4LQ  C24  C  CR16  0  -0.256  -6.0634  -3.5699  -0.6450
 4LQ  C21  C  CR16  0  -0.311  -6.9408  -2.5545  -0.3822
 4LQ  C20  C  CR16  0  -0.321  -7.3737  -0.2060   0.2317
 4LQ  C18  C  CR16  0  -0.265  -6.9021   1.0282   0.5818
 4LQ  C17  C  CR16  0  -0.293  -5.5199   1.2529   0.7229
 4LQ  N5   N  NR5   0  -0.471   2.1007   1.7221  -0.4125
 4LQ  C16  C  CH2   0  -0.345   1.9497   0.8482  -1.5632
 4LQ  C22  C  CH3   0  -0.655   2.1688   1.5827  -2.8744
 4LQ  C25  C  CH1   0  -0.228   5.9442  -0.7603   0.4854
 4LQ  C30  C  CH2   0  -0.415   6.1059  -1.9304   1.4565
 4LQ  C29  C  CH2   0  -0.431   7.4130  -2.6839   1.2320
 4LQ  C28  C  CH2   0  -0.430   7.5387  -3.1641  -0.2102
 4LQ  C27  C  CH2   0  -0.427   7.3751  -2.0069  -1.1899
 4LQ  C26  C  CH2   0  -0.425   6.0646  -1.2610  -0.9553
 4LQ  H1   H  HCH2  0   0.256   4.7348   1.2146  -1.0493
 4LQ  H2   H  HCH2  0   0.270   5.3416   1.9842   0.3967
 4LQ  H3   H  HCH2  0   0.239   4.5163   0.1576   1.8121
 4LQ  H4   H  HCH2  0   0.224   3.7928  -0.6589   0.4456
 4LQ  H5   H  HCH2  0   0.282  -0.6864   3.5189   0.0584
 4LQ  H6   H  HCH2  0   0.269  -0.3798   2.5167  -1.3437
 4LQ  H7   H  HCH2  0   0.294  -0.9437   1.4773   1.4861
 4LQ  H8   H  HCH2  0   0.282  -0.6484   0.4494   0.1082
 4LQ  H9   H  HNH1  0   0.413  -2.7296  -0.2149   1.2037
 4LQ  H10  H  HCR6  0   0.245  -3.1238  -1.9551  -0.1555
 4LQ  H11  H  HCR6  0   0.261  -3.9855  -4.1448  -0.7847
 4LQ  H12  H  HCR6  0   0.261  -6.4304  -4.5476  -0.9279
 4LQ  H13  H  HCR6  0   0.258  -8.0087  -2.7202  -0.4568
 4LQ  H14  H  HCR6  0   0.258  -8.4382  -0.3833   0.1400
 4LQ  H15  H  HCR6  0   0.262  -7.5900   1.8414   0.7715
 4LQ  H16  H  HCR6  0   0.268  -5.1709   2.2249   1.0425
 4LQ  H17  H  HCH2  0   0.273   2.6532   0.0233  -1.4591
 4LQ  H18  H  HCH2  0   0.275   0.9547   0.4061  -1.5328
 4LQ  H19  H  HCH3  0   0.238   3.1633   2.0265  -2.9190
 4LQ  H20  H  HCH3  0   0.249   2.0712   0.8869  -3.7068
 4LQ  H21  H  HCH3  0   0.239   1.4352   2.3773  -3.0110
 4LQ  H22  H  HCH1  0   0.209   6.7690  -0.0568   0.6685
 4LQ  H23  H  HCH2  0   0.224   6.0542  -1.5660   2.4866
 4LQ  H24  H  HCH2  0   0.206   5.2616  -2.6180   1.3272
 4LQ  H25  H  HCH2  0   0.208   8.2539  -2.0227   1.4686
 4LQ  H26  H  HCH2  0   0.225   7.4811  -3.5296   1.9209
 4LQ  H27  H  HCH2  0   0.225   8.5015  -3.6582  -0.3628
 4LQ  H28  H  HCH2  0   0.207   6.7671  -3.9164  -0.4082
 4LQ  H29  H  HCH2  0   0.209   8.2126  -1.3110  -1.0716
 4LQ  H30  H  HCH2  0   0.225   7.4192  -2.3715  -2.2191
 4LQ  H31  H  HCH2  0   0.206   5.2249  -1.9347  -1.1667
 4LQ  H32  H  HCH2  0   0.228   5.9833  -0.4325  -1.6636

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
 4LQ  C18  C20  aromatic  1.367  0.020  1.367
 4LQ  C18  C17  aromatic  1.407  0.020  1.407
 4LQ  C20  C14  aromatic  1.414  0.020  1.414
 4LQ  C17  C7   aromatic  1.371  0.020  1.371
 4LQ  C14  C21  aromatic  1.415  0.020  1.415
 4LQ  C14  C11  aromatic  1.421  0.020  1.421
 4LQ  C7   C11  aromatic  1.424  0.020  1.424
 4LQ  C7   N8   single    1.407  0.020  1.407
 4LQ  C21  C24  aromatic  1.367  0.020  1.367
 4LQ  C11  C19  aromatic  1.416  0.020  1.416
 4LQ  N8   C10  single    1.358  0.020  1.358
 4LQ  O13  C10  double    1.216  0.020  1.216
 4LQ  C24  C23  aromatic  1.409  0.020  1.409
 4LQ  C10  C15  single    1.515  0.020  1.515
 4LQ  C19  C23  aromatic  1.369  0.020  1.369
 4LQ  C15  C12  single    1.526  0.020  1.526
 4LQ  C12  C4   single    1.488  0.020  1.488
 4LQ  C16  N5   single    1.453  0.020  1.453
 4LQ  C16  C22  single    1.519  0.020  1.519
 4LQ  C30  C29  single    1.525  0.020  1.525
 4LQ  C30  C25  single    1.529  0.020  1.529
 4LQ  C9   C25  single    1.527  0.020  1.527
 4LQ  C9   C6   single    1.533  0.020  1.533
 4LQ  C4   N5   aromatic  1.359  0.020  1.359
 4LQ  C4   N1   aromatic  1.303  0.020  1.303
 4LQ  N5   C3   aromatic  1.359  0.020  1.359
 4LQ  C26  C25  single    1.530  0.020  1.530
 4LQ  C26  C27  single    1.526  0.020  1.526
 4LQ  C28  C29  single    1.525  0.020  1.525
 4LQ  C28  C27  single    1.525  0.020  1.525
 4LQ  N1   N2   aromatic  1.358  0.020  1.358
 4LQ  C3   N2   aromatic  1.304  0.020  1.304
 4LQ  C3   C6   single    1.486  0.020  1.486
 4LQ  C6   H1   single    0.970  0.020  1.090
 4LQ  C6   H2   single    0.970  0.020  1.090
 4LQ  C9   H3   single    0.970  0.020  1.090
 4LQ  C9   H4   single    0.970  0.020  1.090
 4LQ  C12  H5   single    0.970  0.020  1.090
 4LQ  C12  H6   single    0.970  0.020  1.090
 4LQ  C15  H7   single    0.970  0.020  1.090
 4LQ  C15  H8   single    0.970  0.020  1.090
 4LQ  N8   H9   single    0.860  0.020  1.020
 4LQ  C19  H10  single    0.930  0.020  1.080
 4LQ  C23  H11  single    0.930  0.020  1.080
 4LQ  C24  H12  single    0.930  0.020  1.080
 4LQ  C21  H13  single    0.930  0.020  1.080
 4LQ  C20  H14  single    0.930  0.020  1.080
 4LQ  C18  H15  single    0.930  0.020  1.080
 4LQ  C17  H16  single    0.930  0.020  1.080
 4LQ  C16  H17  single    0.970  0.020  1.090
 4LQ  C16  H18  single    0.970  0.020  1.090
 4LQ  C22  H19  single    0.970  0.020  1.090
 4LQ  C22  H20  single    0.970  0.020  1.090
 4LQ  C22  H21  single    0.970  0.020  1.090
 4LQ  C25  H22  single    0.970  0.020  1.090
 4LQ  C30  H23  single    0.970  0.020  1.090
 4LQ  C30  H24  single    0.970  0.020  1.090
 4LQ  C29  H25  single    0.970  0.020  1.090
 4LQ  C29  H26  single    0.970  0.020  1.090
 4LQ  C28  H27  single    0.970  0.020  1.090
 4LQ  C28  H28  single    0.970  0.020  1.090
 4LQ  C27  H29  single    0.970  0.020  1.090
 4LQ  C27  H30  single    0.970  0.020  1.090
 4LQ  C26  H31  single    0.970  0.020  1.090
 4LQ  C26  H32  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
 4LQ  N5   C3   N2   109.46  3.000
 4LQ  N2   C3   C6   125.93  3.000
 4LQ  N5   C3   C6   124.54  3.000
 4LQ  N5   C4   C12  124.92  3.000
 4LQ  N5   C4   N1   109.51  3.000
 4LQ  C12  C4   N1   125.54  3.000
 4LQ  H2   C6   H1   106.24  3.000
 4LQ  H2   C6   C9   109.13  3.000
 4LQ  H1   C6   C9   110.82  3.000
 4LQ  H2   C6   C3   107.79  3.000
 4LQ  H1   C6   C3   110.22  3.000
 4LQ  C9   C6   C3   112.40  3.000
 4LQ  N2   N1   C4   107.91  3.000
 4LQ  N1   N2   C3   107.92  3.000
 4LQ  C17  C7   N8   120.89  3.000
 4LQ  N8   C7   C11  118.80  3.000
 4LQ  C17  C7   C11  120.31  3.000
 4LQ  H4   C9   H3   106.00  3.000
 4LQ  H4   C9   C25  109.35  3.000
 4LQ  H3   C9   C25  109.46  3.000
 4LQ  H4   C9   C6   110.38  3.000
 4LQ  H3   C9   C6   108.09  3.000
 4LQ  C25  C9   C6   113.29  3.000
 4LQ  N8   C10  O13  123.38  3.000
 4LQ  O13  C10  C15  123.11  3.000
 4LQ  N8   C10  C15  113.51  3.000
 4LQ  C19  C11  C14  118.70  3.000
 4LQ  C19  C11  C7   122.70  3.000
 4LQ  C14  C11  C7   118.60  3.000
 4LQ  H6   C12  H5   106.74  3.000
 4LQ  H6   C12  C15  110.48  3.000
 4LQ  H5   C12  C15  109.78  3.000
 4LQ  H6   C12  C4   110.54  3.000
 4LQ  H5   C12  C4   107.48  3.000
 4LQ  C15  C12  C4   111.65  3.000
 4LQ  C20  C14  C21  121.32  3.000
 4LQ  C21  C14  C11  119.10  3.000
 4LQ  C20  C14  C11  119.58  3.000
 4LQ  H8   C15  H7   105.75  3.000
 4LQ  H8   C15  C12  111.12  3.000
 4LQ  H7   C15  C12  109.89  3.000
 4LQ  H8   C15  C10  108.43  3.000
 4LQ  H7   C15  C10  108.72  3.000
 4LQ  C12  C15  C10  112.68  3.000
 4LQ  H9   N8   C10  117.49  3.000
 4LQ  H9   N8   C7   117.33  3.000
 4LQ  C10  N8   C7   125.09  3.000
 4LQ  H10  C19  C23  119.28  3.000
 4LQ  H10  C19  C11  119.95  3.000
 4LQ  C23  C19  C11  120.76  3.000
 4LQ  H11  C23  C24  119.67  3.000
 4LQ  H11  C23  C19  119.80  3.000
 4LQ  C24  C23  C19  120.52  3.000
 4LQ  H12  C24  C21  120.24  3.000
 4LQ  H12  C24  C23  119.75  3.000
 4LQ  C21  C24  C23  120.01  3.000
 4LQ  H13  C21  C24  120.38  3.000
 4LQ  H13  C21  C14  118.73  3.000
 4LQ  C24  C21  C14  120.89  3.000
 4LQ  H14  C20  C18  120.57  3.000
 4LQ  H14  C20  C14  119.10  3.000
 4LQ  C18  C20  C14  120.33  3.000
 4LQ  H15  C18  C17  119.13  3.000
 4LQ  H15  C18  C20  120.28  3.000
 4LQ  C17  C18  C20  120.58  3.000
 4LQ  H16  C17  C18  119.35  3.000
 4LQ  H16  C17  C7   120.06  3.000
 4LQ  C18  C17  C7   120.58  3.000
 4LQ  C16  N5   C4   127.31  3.000
 4LQ  C4   N5   C3   105.20  3.000
 4LQ  C16  N5   C3   127.07  3.000
 4LQ  H18  C16  H17  106.26  3.000
 4LQ  H18  C16  C22  110.62  3.000
 4LQ  H17  C16  C22  110.83  3.000
 4LQ  H18  C16  N5   108.48  3.000
 4LQ  H17  C16  N5   108.23  3.000
 4LQ  C22  C16  N5   112.20  3.000
 4LQ  H21  C22  H20  108.03  3.000
 4LQ  H21  C22  H19  108.18  3.000
 4LQ  H20  C22  H19  108.10  3.000
 4LQ  H21  C22  C16  111.33  3.000
 4LQ  H20  C22  C16  109.75  3.000
 4LQ  H19  C22  C16  111.34  3.000
 4LQ  H22  C25  C26  107.89  3.000
 4LQ  H22  C25  C30  107.72  3.000
 4LQ  C26  C25  C30  109.83  3.000
 4LQ  H22  C25  C9   107.84  3.000
 4LQ  C26  C25  C9   112.50  3.000
 4LQ  C30  C25  C9   110.88  3.000
 4LQ  H24  C30  H23  106.47  3.000
 4LQ  H24  C30  C29  109.43  3.000
 4LQ  H23  C30  C29  110.10  3.000
 4LQ  H24  C30  C25  108.87  3.000
 4LQ  H23  C30  C25  109.76  3.000
 4LQ  C29  C30  C25  112.04  3.000
 4LQ  H26  C29  H25  106.44  3.000
 4LQ  H26  C29  C28  110.32  3.000
 4LQ  H25  C29  C28  109.33  3.000
 4LQ  H26  C29  C30  110.05  3.000
 4LQ  H25  C29  C30  109.13  3.000
 4LQ  C28  C29  C30  111.43  3.000
 4LQ  H28  C28  H27  106.54  3.000
 4LQ  H28  C28  C27  109.23  3.000
 4LQ  H27  C28  C27  110.35  3.000
 4LQ  H28  C28  C29  109.21  3.000
 4LQ  H27  C28  C29  110.31  3.000
 4LQ  C27  C28  C29  111.08  3.000
 4LQ  H30  C27  H29  106.43  3.000
 4LQ  H30  C27  C26  110.03  3.000
 4LQ  H29  C27  C26  109.24  3.000
 4LQ  H30  C27  C28  110.33  3.000
 4LQ  H29  C27  C28  109.31  3.000
 4LQ  C26  C27  C28  111.36  3.000
 4LQ  H32  C26  H31  106.48  3.000
 4LQ  H32  C26  C27  109.56  3.000
 4LQ  H31  C26  C27  109.12  3.000
 4LQ  H32  C26  C25  110.87  3.000
 4LQ  H31  C26  C25  108.79  3.000
 4LQ  C27  C26  C25  111.86  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
 4LQ  CONST_01  N1   C4   N5   C3      0.00   0.0  0
 4LQ  CONST_02  C4   N1   N2   C3      0.00   0.0  0
 4LQ  CONST_03  N2   C3   N5   C4      0.00   0.0  0
 4LQ  CONST_04  N5   C3   N2   N1      0.00   0.0  0
 4LQ  CONST_05  N5   C4   N1   N2      0.00   0.0  0
 4LQ  CONST_06  C20  C18  C17  C7      0.00   0.0  0
 4LQ  CONST_07  C20  C14  C11  C7      0.00   0.0  0
 4LQ  CONST_08  C21  C14  C11  C7    180.00   0.0  0
 4LQ  CONST_09  C23  C19  C11  C7    180.00   0.0  0
 4LQ  CONST_10  C18  C20  C14  C11     0.00   0.0  0
 4LQ  CONST_11  C24  C21  C14  C11     0.00   0.0  0
 4LQ  CONST_12  C18  C17  C7   C11     0.00   0.0  0
 4LQ  CONST_13  C24  C23  C19  C11     0.00   0.0  0
 4LQ  CONST_14  C17  C18  C20  C14     0.00   0.0  0
 4LQ  CONST_15  C23  C24  C21  C14     0.00   0.0  0
 4LQ  CONST_16  C17  C7   C11  C14     0.00   0.0  0
 4LQ  CONST_17  C23  C19  C11  C14     0.00   0.0  0
 4LQ  CONST_18  C20  C14  C11  C19   180.00   0.0  0
 4LQ  CONST_19  C21  C14  C11  C19     0.00   0.0  0
 4LQ  CONST_20  C17  C7   C11  C19   180.00   0.0  0
 4LQ  CONST_21  C21  C24  C23  C19     0.00   0.0  0
 4LQ  CONST_22  C20  C14  C21  C24   180.00   0.0  0
 4LQ  CONST_23  C18  C20  C14  C21   180.00   0.0  0
 4LQ  CONST_24  C12  C4   N5   C3    180.00   0.0  0
 4LQ  CONST_25  C6   C3   N5   C4    180.00   0.0  0
 4LQ  CONST_26  N1   N2   C3   C6    180.00   0.0  0
 4LQ  CONST_27  C16  N5   C4   N1    180.00   0.0  0
 4LQ  CONST_28  C12  C4   N1   N2    180.00   0.0  0
 4LQ  CONST_29  C16  N5   C3   N2    180.00   0.0  0
 4LQ  CONST_30  N8   C7   C11  C14   180.00   0.0  0
 4LQ  CONST_31  C18  C17  C7   N8    180.00   0.0  0
 4LQ  CONST_32  C19  C11  C7   N8      0.00   0.0  0
 4LQ  CONST_33  H15  C18  C17  C7    180.00   0.0  0
 4LQ  CONST_34  H10  C19  C11  C7      0.00   0.0  0
 4LQ  CONST_35  H14  C20  C14  C11   180.00   0.0  0
 4LQ  CONST_36  H13  C21  C14  C11   180.00   0.0  0
 4LQ  CONST_37  H16  C17  C7   C11   180.00   0.0  0
 4LQ  CONST_38  H11  C23  C19  C11   180.00   0.0  0
 4LQ  CONST_39  H12  C24  C21  C14   180.00   0.0  0
 4LQ  CONST_43  O13  C10  N8   C7      0.00   0.0  0
 4LQ  CONST_44  C15  C10  N8   C7    180.00   0.0  0
 4LQ  Var_01    C28  C29  C30  C25   -55.56  30.0  1
 4LQ  Var_02    C28  C27  C26  C25    55.97  30.0  1
 4LQ  Var_03    C27  C28  C29  C30    54.56  30.0  1
 4LQ  Var_04    C26  C27  C28  C29   -54.79  30.0  1
 4LQ  Var_05    C22  C16  N5   C3    -87.29  30.0  2
 4LQ  Var_06    C25  C9   C6   C3    178.26  30.0  3
 4LQ  Var_07    C15  C12  C4   N1    -97.97  30.0  2
 4LQ  Var_08    C9   C6   C3   N2     96.87  30.0  2
 4LQ  Var_09    C10  C15  C12  C4    178.06  30.0  1
 4LQ  Var_10    H19  C22  C16  N5     58.95  30.0  3
 4LQ  Var_11    N8   C10  C15  C12  -179.18  30.0  2

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
 4LQ  chir_01  C25  C30  C9  C26  positiv

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
 4LQ  plan-1  C3   0.020
 4LQ  plan-1  C4   0.020
 4LQ  plan-1  C6   0.020
 4LQ  plan-1  N1   0.020
 4LQ  plan-1  N2   0.020
 4LQ  plan-1  C12  0.020
 4LQ  plan-1  N5   0.020
 4LQ  plan-1  C16  0.020
 4LQ  plan-2  C7   0.020
 4LQ  plan-2  C11  0.020
 4LQ  plan-2  C14  0.020
 4LQ  plan-2  N8   0.020
 4LQ  plan-2  C19  0.020
 4LQ  plan-2  C23  0.020
 4LQ  plan-2  C24  0.020
 4LQ  plan-2  C21  0.020
 4LQ  plan-2  C20  0.020
 4LQ  plan-2  C18  0.020
 4LQ  plan-2  C17  0.020
 4LQ  plan-2  H10  0.020
 4LQ  plan-2  H11  0.020
 4LQ  plan-2  H12  0.020
 4LQ  plan-2  H13  0.020
 4LQ  plan-2  H14  0.020
 4LQ  plan-2  H15  0.020
 4LQ  plan-2  H16  0.020
 4LQ  plan-3  C7   0.020
 4LQ  plan-3  C10  0.020
 4LQ  plan-3  C15  0.020
 4LQ  plan-3  O13  0.020
 4LQ  plan-3  N8   0.020
 4LQ  plan-3  H9   0.020

