# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 15 11:10:19 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: (2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenylpyridin-3-yl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc(c(C)c(c2ccccc2)c1[C@H](OC(C)(C)C)C(O)=O)c3[nH]c4ccc(Cl)cc4n3
#
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
 LF9  LF9  '(2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenylpyridin-3-yl]ethanoic acid'  ligand  59  33  .  2022-07-25  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_LF9
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
 LF9  C1   C   CR6   0   0.153  -0.8719  -0.3033   0.0743
 LF9  C2   C   CR6   0   0.027  -0.1510   0.8888  -0.0040
 LF9  C3   C   CR6   0   0.157   1.2426   0.7788   0.1432
 LF9  C4   C   CR6   0   0.014   1.8338  -0.4639   0.3716
 LF9  C5   C   CR6   0   0.239   1.0015  -1.5899   0.4746
 LF9  N1   N   N     0  -0.485  -0.3030  -1.4830   0.3120
 LF9  C7   C   CR6   0  -0.080   2.0766   2.0076   0.0631
 LF9  C8   C   CR16  0  -0.258   2.5240   2.6320   1.2245
 LF9  C9   C   CR16  0  -0.240   3.2813   3.7930   1.1491
 LF9  C10  C   CR16  0  -0.258   3.5986   4.3403  -0.0867
 LF9  C11  C   CR16  0  -0.240   3.1515   3.7239  -1.2479
 LF9  C12  C   CR16  0  -0.259   2.3918   2.5651  -1.1733
 LF9  C13  C   CH3   0  -0.742  -0.8153   2.2160  -0.2186
 LF9  C14  C   CH3   0  -0.763   1.4986  -2.9650   0.8128
 LF9  C15  C   CH1   0  -0.173   3.3410  -0.6118   0.4805
 LF9  C16  C   C     0   0.541   3.7514  -1.0770   1.8776
 LF9  O17  O   O2    0  -0.484   3.7991  -1.5014  -0.4859
 LF9  O18  O   O     0  -0.421   4.5111  -1.9771   2.1090
 LF9  O19  O   OH1   0  -0.584   3.1690  -0.3355   2.8102
 LF9  C20  C   CT    0   0.187   4.9281  -1.1532  -1.3014
 LF9  C21  C   CH3   0  -0.675   4.6269   0.0711  -2.1610
 LF9  C22  C   CH3   0  -0.671   6.1817  -0.9108  -0.4661
 LF9  C23  C   CH3   0  -0.657   5.1206  -2.3741  -2.1915
 LF9  C24  C   CR5   0   0.426  -2.3284  -0.4021  -0.0821
 LF9  N2   N   NR15  0  -0.696  -2.9254  -1.6183   0.0399
 LF9  C26  C   CR56  0   0.348  -4.2619  -1.4412  -0.1489
 LF9  C27  C   CR56  0   0.157  -4.4066  -0.0626  -0.3859
 LF9  N3   N   N     0  -0.482  -3.1860   0.5539  -0.3394
 LF9  C29  C   CR16  0  -0.309  -5.3467  -2.3102  -0.1405
 LF9  C30  C   CR16  0  -0.305  -5.6687   0.4841  -0.6208
 LF9  C31  C   CR16  0  -0.237  -6.5938  -1.7627  -0.3740
 LF9  C32  C   CR6   0  -0.050  -6.7373  -0.3874  -0.6083
 LF9  CL   CL  CL    0  -0.137  -8.3355   0.2341  -0.8938
 LF9  H1   H   HCR6  0   0.257   2.2736   2.2142   2.1906
 LF9  H2   H   HCR6  0   0.260   3.6213   4.2702   2.0590
 LF9  H3   H   HCR6  0   0.259   4.1902   5.2446  -0.1449
 LF9  H4   H   HCR6  0   0.260   3.3929   4.1444  -2.2153
 LF9  H5   H   HCR6  0   0.259   2.0445   2.0879  -2.0816
 LF9  H6   H   HCH3  0   0.254  -1.5998   2.3846   0.5167
 LF9  H7   H   HCH3  0   0.257  -0.1041   3.0333  -0.1492
 LF9  H8   H   HCH3  0   0.252  -1.2923   2.2646  -1.1971
 LF9  H9   H   HCH3  0   0.254   1.7421  -3.0402   1.8754
 LF9  H10  H   HCH3  0   0.260   0.7116  -3.6891   0.6136
 LF9  H11  H   HCH3  0   0.265   2.3855  -3.2469   0.2526
 LF9  H12  H   HCH1  0   0.281   3.7784   0.3880   0.3669
 LF9  H13  H   HOH1  0   0.486   3.4591  -0.6152   3.6920
 LF9  H14  H   HCH3  0   0.234   4.5647   0.9897  -1.5762
 LF9  H15  H   HCH3  0   0.239   5.4256   0.2143  -2.8904
 LF9  H16  H   HCH3  0   0.235   3.6910  -0.0477  -2.7093
 LF9  H17  H   HCH3  0   0.240   6.4210  -1.7740   0.1537
 LF9  H18  H   HCH3  0   0.235   7.0296  -0.7227  -1.1262
 LF9  H19  H   HCH3  0   0.225   6.0855  -0.0377   0.1828
 LF9  H20  H   HCH3  0   0.232   4.2419  -2.5477  -2.8155
 LF9  H21  H   HCH3  0   0.225   5.9747  -2.2280  -2.8523
 LF9  H22  H   HCH3  0   0.234   5.3014  -3.2708  -1.5974
 LF9  H23  H   HNR5  0   0.419  -2.4305  -2.4744   0.2389
 LF9  H25  H   HCR6  0   0.278  -5.2331  -3.3707   0.0387
 LF9  H26  H   HCR6  0   0.278  -5.7969   1.5427  -0.8017
 LF9  H27  H   HCR6  0   0.279  -7.4666  -2.4008  -0.3754

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
 LF9  O18  C16  double    1.200  0.020  1.200
 LF9  O19  C16  single    1.326  0.020  1.326
 LF9  C11  C12  aromatic  1.388  0.020  1.388
 LF9  C11  C10  aromatic  1.389  0.020  1.389
 LF9  C16  C15  single    1.529  0.020  1.529
 LF9  C12  C7   aromatic  1.392  0.020  1.392
 LF9  C10  C9   aromatic  1.388  0.020  1.388
 LF9  C15  C4   single    1.518  0.020  1.518
 LF9  C15  O17  single    1.391  0.020  1.391
 LF9  C7   C3   single    1.487  0.020  1.487
 LF9  C7   C8   aromatic  1.392  0.020  1.392
 LF9  C4   C3   aromatic  1.395  0.020  1.395
 LF9  C4   C5   aromatic  1.404  0.020  1.404
 LF9  C3   C2   aromatic  1.406  0.020  1.406
 LF9  C14  C5   single    1.501  0.020  1.501
 LF9  C5   N1   aromatic  1.319  0.020  1.319
 LF9  C9   C8   aromatic  1.388  0.020  1.388
 LF9  N2   C26  aromatic  1.361  0.020  1.361
 LF9  N2   C24  aromatic  1.360  0.020  1.360
 LF9  C2   C13  single    1.500  0.020  1.500
 LF9  C2   C1   aromatic  1.395  0.020  1.395
 LF9  O17  C20  single    1.436  0.020  1.436
 LF9  N1   C1   aromatic  1.331  0.020  1.331
 LF9  C1   C24  single    1.468  0.020  1.468
 LF9  C29  C26  aromatic  1.390  0.020  1.390
 LF9  C29  C31  aromatic  1.382  0.020  1.382
 LF9  C26  C27  aromatic  1.406  0.020  1.406
 LF9  C24  N3   aromatic  1.310  0.020  1.310
 LF9  C23  C20  single    1.523  0.020  1.523
 LF9  C31  C32  aromatic  1.403  0.020  1.403
 LF9  C20  C22  single    1.526  0.020  1.526
 LF9  C20  C21  single    1.526  0.020  1.526
 LF9  C27  N3   aromatic  1.368  0.020  1.368
 LF9  C27  C30  aromatic  1.395  0.020  1.395
 LF9  C32  C30  aromatic  1.379  0.020  1.379
 LF9  C32  CL   single    1.738  0.020  1.738
 LF9  C8   H1   single    0.930  0.020  1.080
 LF9  C9   H2   single    0.930  0.020  1.080
 LF9  C10  H3   single    0.930  0.020  1.080
 LF9  C11  H4   single    0.930  0.020  1.080
 LF9  C12  H5   single    0.930  0.020  1.080
 LF9  C13  H6   single    0.970  0.020  1.090
 LF9  C13  H7   single    0.970  0.020  1.090
 LF9  C13  H8   single    0.970  0.020  1.090
 LF9  C14  H9   single    0.970  0.020  1.090
 LF9  C14  H10  single    0.970  0.020  1.090
 LF9  C14  H11  single    0.970  0.020  1.090
 LF9  C15  H12  single    0.970  0.020  1.090
 LF9  O19  H13  single    0.850  0.020  0.980
 LF9  C21  H14  single    0.970  0.020  1.090
 LF9  C21  H15  single    0.970  0.020  1.090
 LF9  C21  H16  single    0.970  0.020  1.090
 LF9  C22  H17  single    0.970  0.020  1.090
 LF9  C22  H18  single    0.970  0.020  1.090
 LF9  C22  H19  single    0.970  0.020  1.090
 LF9  C23  H20  single    0.970  0.020  1.090
 LF9  C23  H21  single    0.970  0.020  1.090
 LF9  C23  H22  single    0.970  0.020  1.090
 LF9  N2   H23  single    0.860  0.020  1.020
 LF9  C29  H25  single    0.930  0.020  1.080
 LF9  C30  H26  single    0.930  0.020  1.080
 LF9  C31  H27  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
 LF9  C24  C1   N1   112.55  3.000
 LF9  C24  C1   C2   124.34  3.000
 LF9  N1   C1   C2   123.12  3.000
 LF9  C13  C2   C3   121.56  3.000
 LF9  C13  C2   C1   122.36  3.000
 LF9  C3   C2   C1   116.07  3.000
 LF9  C7   C3   C4   120.48  3.000
 LF9  C4   C3   C2   120.47  3.000
 LF9  C7   C3   C2   119.05  3.000
 LF9  C15  C4   C5   120.34  3.000
 LF9  C5   C4   C3   118.37  3.000
 LF9  C15  C4   C3   121.28  3.000
 LF9  C14  C5   N1   115.44  3.000
 LF9  N1   C5   C4   120.81  3.000
 LF9  C14  C5   C4   123.71  3.000
 LF9  C5   N1   C1   121.10  3.000
 LF9  C12  C7   C8   119.24  3.000
 LF9  C8   C7   C3   120.38  3.000
 LF9  C12  C7   C3   120.36  3.000
 LF9  H1   C8   C9   119.85  3.000
 LF9  H1   C8   C7   119.82  3.000
 LF9  C9   C8   C7   120.33  3.000
 LF9  H2   C9   C10  120.18  3.000
 LF9  H2   C9   C8   119.63  3.000
 LF9  C10  C9   C8   120.18  3.000
 LF9  H3   C10  C11  120.13  3.000
 LF9  H3   C10  C9   120.15  3.000
 LF9  C11  C10  C9   119.72  3.000
 LF9  H4   C11  C12  119.65  3.000
 LF9  H4   C11  C10  120.21  3.000
 LF9  C12  C11  C10  120.14  3.000
 LF9  H5   C12  C11  119.89  3.000
 LF9  H5   C12  C7   119.72  3.000
 LF9  C11  C12  C7   120.39  3.000
 LF9  H8   C13  H7   108.09  3.000
 LF9  H8   C13  H6   106.51  3.000
 LF9  H7   C13  H6   108.20  3.000
 LF9  H8   C13  C2   111.22  3.000
 LF9  H7   C13  C2   111.53  3.000
 LF9  H6   C13  C2   111.08  3.000
 LF9  H11  C14  H10  108.88  3.000
 LF9  H11  C14  H9   107.56  3.000
 LF9  H10  C14  H9   107.06  3.000
 LF9  H11  C14  C5   113.08  3.000
 LF9  H10  C14  C5   109.21  3.000
 LF9  H9   C14  C5   110.85  3.000
 LF9  H12  C15  O17  112.30  3.000
 LF9  H12  C15  C16  105.36  3.000
 LF9  O17  C15  C16  110.60  3.000
 LF9  H12  C15  C4   107.43  3.000
 LF9  O17  C15  C4   109.84  3.000
 LF9  C16  C15  C4   111.20  3.000
 LF9  O19  C16  O18  124.17  3.000
 LF9  O19  C16  C15  110.77  3.000
 LF9  O18  C16  C15  125.05  3.000
 LF9  C20  O17  C15  119.90  3.000
 LF9  H13  O19  C16  110.30  3.000
 LF9  C23  C20  C22  110.09  3.000
 LF9  C22  C20  C21  110.07  3.000
 LF9  C23  C20  C21  109.81  3.000
 LF9  C21  C20  O17  111.06  3.000
 LF9  C22  C20  O17  111.94  3.000
 LF9  C23  C20  O17  103.71  3.000
 LF9  H16  C21  H15  107.83  3.000
 LF9  H16  C21  H14  108.19  3.000
 LF9  H15  C21  H14  106.84  3.000
 LF9  H16  C21  C20  111.41  3.000
 LF9  H15  C21  C20  109.72  3.000
 LF9  H14  C21  C20  112.64  3.000
 LF9  H19  C22  H18  106.87  3.000
 LF9  H19  C22  H17  108.34  3.000
 LF9  H18  C22  H17  108.07  3.000
 LF9  H19  C22  C20  112.33  3.000
 LF9  H18  C22  C20  109.56  3.000
 LF9  H17  C22  C20  111.48  3.000
 LF9  H22  C23  H21  108.10  3.000
 LF9  H22  C23  H20  108.30  3.000
 LF9  H21  C23  H20  107.80  3.000
 LF9  H22  C23  C20  111.19  3.000
 LF9  H21  C23  C20  110.24  3.000
 LF9  H20  C23  C20  111.09  3.000
 LF9  N3   C24  N2   112.51  3.000
 LF9  N3   C24  C1   128.42  3.000
 LF9  N2   C24  C1   119.08  3.000
 LF9  H23  N2   C26  128.27  3.000
 LF9  H23  N2   C24  124.14  3.000
 LF9  C26  N2   C24  107.59  3.000
 LF9  C29  C26  C27  122.25  3.000
 LF9  C27  C26  N2   104.59  3.000
 LF9  C29  C26  N2   133.16  3.000
 LF9  C30  C27  N3   129.50  3.000
 LF9  C30  C27  C26  120.37  3.000
 LF9  N3   C27  C26  110.13  3.000
 LF9  C27  N3   C24  105.19  3.000
 LF9  H25  C29  C31  120.75  3.000
 LF9  H25  C29  C26  122.15  3.000
 LF9  C31  C29  C26  117.10  3.000
 LF9  H26  C30  C32  121.88  3.000
 LF9  H26  C30  C27  121.26  3.000
 LF9  C32  C30  C27  116.86  3.000
 LF9  H27  C31  C32  119.73  3.000
 LF9  H27  C31  C29  119.67  3.000
 LF9  C32  C31  C29  120.60  3.000
 LF9  CL   C32  C31  118.17  3.000
 LF9  CL   C32  C30  119.01  3.000
 LF9  C31  C32  C30  122.81  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
 LF9  CONST_01  C7   C3   C2   C1   180.00   0.0  0
 LF9  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 LF9  CONST_03  C4   C5   N1   C1     0.00   0.0  0
 LF9  CONST_04  C26  N2   C24  C1   180.00   0.0  0
 LF9  CONST_05  C27  N3   C24  C1   180.00   0.0  0
 LF9  CONST_08  C5   C4   C3   C2     0.00   0.0  0
 LF9  CONST_09  C5   N1   C1   C2     0.00   0.0  0
 LF9  CONST_10  N2   C24  C1   C2   180.00   0.0  0
 LF9  CONST_11  N3   C24  C1   C2     0.00   0.0  0
 LF9  CONST_12  C11  C12  C7   C3   180.00   0.0  0
 LF9  CONST_13  C9   C8   C7   C3   180.00   0.0  0
 LF9  CONST_14  N1   C5   C4   C3     0.00   0.0  0
 LF9  CONST_15  N1   C1   C2   C3     0.00   0.0  0
 LF9  CONST_16  C24  C1   C2   C3   180.00   0.0  0
 LF9  CONST_19  C7   C3   C4   C5   180.00   0.0  0
 LF9  CONST_20  C24  C1   N1   C5   180.00   0.0  0
 LF9  CONST_21  N2   C24  C1   N1     0.00   0.0  0
 LF9  CONST_22  N3   C24  C1   N1   180.00   0.0  0
 LF9  CONST_23  C10  C11  C12  C7     0.00   0.0  0
 LF9  CONST_24  C10  C9   C8   C7     0.00   0.0  0
 LF9  CONST_25  C11  C12  C7   C8     0.00   0.0  0
 LF9  CONST_26  C11  C10  C9   C8     0.00   0.0  0
 LF9  CONST_27  C12  C11  C10  C9     0.00   0.0  0
 LF9  CONST_28  C12  C7   C8   C9     0.00   0.0  0
 LF9  CONST_29  C29  C26  N2   C24  180.00   0.0  0
 LF9  CONST_30  C27  C26  N2   C24    0.00   0.0  0
 LF9  CONST_31  C26  C27  N3   C24    0.00   0.0  0
 LF9  CONST_32  C30  C27  N3   C24  180.00   0.0  0
 LF9  CONST_33  C31  C29  C26  N2   180.00   0.0  0
 LF9  CONST_34  N3   C27  C26  N2     0.00   0.0  0
 LF9  CONST_35  C30  C27  C26  N2   180.00   0.0  0
 LF9  CONST_36  C27  N3   C24  N2     0.00   0.0  0
 LF9  CONST_37  N3   C24  N2   C26    0.00   0.0  0
 LF9  CONST_38  C32  C31  C29  C26    0.00   0.0  0
 LF9  CONST_39  C32  C30  C27  C26    0.00   0.0  0
 LF9  CONST_40  C31  C29  C26  C27    0.00   0.0  0
 LF9  CONST_41  C31  C32  C30  C27    0.00   0.0  0
 LF9  CONST_42  C29  C26  C27  N3   180.00   0.0  0
 LF9  CONST_43  C32  C30  C27  N3   180.00   0.0  0
 LF9  CONST_44  C30  C27  C26  C29    0.00   0.0  0
 LF9  CONST_45  C30  C32  C31  C29    0.00   0.0  0
 LF9  CONST_46  C14  C5   N1   C1   180.00   0.0  0
 LF9  CONST_47  C15  C4   C3   C2   180.00   0.0  0
 LF9  CONST_48  C14  C5   C4   C3   180.00   0.0  0
 LF9  CONST_49  C13  C2   C3   C4   180.00   0.0  0
 LF9  CONST_50  C15  C4   C5   N1   180.00   0.0  0
 LF9  CONST_51  C13  C2   C1   N1   180.00   0.0  0
 LF9  CONST_52  C15  C4   C3   C7     0.00   0.0  0
 LF9  CONST_53  C13  C2   C3   C7     0.00   0.0  0
 LF9  CONST_54  C24  C1   C2   C13    0.00   0.0  0
 LF9  CONST_55  CL   C32  C30  C27  180.00   0.0  0
 LF9  CONST_56  CL   C32  C31  C29  180.00   0.0  0
 LF9  CONST_57  H23  N2   C24  C1     0.00   0.0  0
 LF9  CONST_58  H5   C12  C7   C3     0.00   0.0  0
 LF9  CONST_59  H1   C8   C7   C3     0.00   0.0  0
 LF9  CONST_60  H4   C11  C12  C7   180.00   0.0  0
 LF9  CONST_61  H2   C9   C8   C7   180.00   0.0  0
 LF9  CONST_62  H3   C10  C9   C8   180.00   0.0  0
 LF9  CONST_63  H25  C29  C26  N2     0.00   0.0  0
 LF9  CONST_64  H27  C31  C29  C26  180.00   0.0  0
 LF9  CONST_65  H26  C30  C27  C26  180.00   0.0  0
 LF9  CONST_66  H13  O19  C16  C15  180.00   0.0  0
 LF9  Var_01    H6   C13  C2   C1    53.34  30.0  2
 LF9  Var_02    H9   C14  C5   C4    74.85  30.0  2
 LF9  Var_03    C23  C20  O17  C15  179.01  30.0  3
 LF9  Var_04    H20  C23  C20  O17   61.52  30.0  3
 LF9  Var_05    H17  C22  C20  O17   56.25  30.0  3
 LF9  Var_06    H14  C21  C20  O17   70.78  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
 LF9  chir_01  C15  C16  C4  O17  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
 LF9  plan-1  C1   0.020
 LF9  plan-1  C2   0.020
 LF9  plan-1  C3   0.020
 LF9  plan-1  C4   0.020
 LF9  plan-1  C5   0.020
 LF9  plan-1  N1   0.020
 LF9  plan-1  C7   0.020
 LF9  plan-1  C13  0.020
 LF9  plan-1  C14  0.020
 LF9  plan-1  C15  0.020
 LF9  plan-1  C24  0.020
 LF9  plan-2  C3   0.020
 LF9  plan-2  C7   0.020
 LF9  plan-2  C8   0.020
 LF9  plan-2  C9   0.020
 LF9  plan-2  C10  0.020
 LF9  plan-2  C11  0.020
 LF9  plan-2  C12  0.020
 LF9  plan-2  H1   0.020
 LF9  plan-2  H2   0.020
 LF9  plan-2  H3   0.020
 LF9  plan-2  H4   0.020
 LF9  plan-2  H5   0.020
 LF9  plan-3  C1   0.020
 LF9  plan-3  C24  0.020
 LF9  plan-3  N2   0.020
 LF9  plan-3  C26  0.020
 LF9  plan-3  C27  0.020
 LF9  plan-3  N3   0.020
 LF9  plan-3  C29  0.020
 LF9  plan-3  C30  0.020
 LF9  plan-3  C31  0.020
 LF9  plan-3  C32  0.020
 LF9  plan-3  CL   0.020
 LF9  plan-3  H23  0.020
 LF9  plan-3  H25  0.020
 LF9  plan-3  H26  0.020
 LF9  plan-3  H27  0.020
 LF9  plan-4  C15  0.020
 LF9  plan-4  C16  0.020
 LF9  plan-4  O18  0.020
 LF9  plan-4  O19  0.020
 LF9  plan-4  H13  0.020

