# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 16:40:20 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: 2,6-dichloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc2[nH]c(nc2cc1C)[C@@H](CNC(=O)c3c(Cl)cc(cc3Cl)n4cnnc4)c5ccccc5
#
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
 4M1  4M1  2,6-dichloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide  ligand  57  35  .  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_4M1
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
 4M1  C21  C   CR16  0  -0.267  -0.7559   4.0509  -0.2266
 4M1  C22  C   CR16  0  -0.243  -0.7787   3.6122   1.0888
 4M1  C20  C   CR16  0  -0.241  -1.1002   3.1748  -1.2494
 4M1  C23  C   CR16  0  -0.301  -1.1374   2.3010   1.3762
 4M1  C19  C   CR16  0  -0.267  -1.4638   1.8694  -0.9580
 4M1  C2   C   CR16  0  -0.361  -6.7813   0.7534   0.2974
 4M1  C5   C   CR16  0  -0.390  -6.3177  -2.0087  -0.0844
 4M1  C12  C   CR16  0  -0.238   4.8213  -1.4221  -0.1693
 4M1  C14  C   CR16  0  -0.242   4.5001   0.9229   0.3182
 4M1  C17  C   CR15  0   0.081   7.4595  -0.9611   1.2338
 4M1  C16  C   CR15  0   0.081   7.5237   0.9542   0.2606
 4M1  C10  C   CR6   0   0.086   2.6252  -0.4252  -0.4169
 4M1  C18  C   CR6   0   0.120  -1.4803   1.4173   0.3598
 4M1  C1   C   CR6   0   0.050  -7.8379  -0.1126   0.0602
 4M1  C    C   CR6   0   0.062  -7.6053  -1.4992  -0.1300
 4M1  C3   C   CR56  0   0.334  -5.4991   0.2201   0.3418
 4M1  C13  C   CR6   0   0.368   5.3198  -0.1920   0.2316
 4M1  C4   C   CR56  0   0.136  -5.2502  -1.1436   0.1524
 4M1  C11  C   CR6   0  -0.079   3.4766  -1.5199  -0.4797
 4M1  C15  C   CR6   0  -0.085   3.1655   0.7923  -0.0234
 4M1  C6   C   CR5   0   0.519  -3.3499  -0.2315   0.4733
 4M1  C9   C   C     0   0.495   1.1897  -0.5292  -0.8600
 4M1  C25  C   CH3   0  -0.736  -8.7663  -2.4183  -0.3862
 4M1  C8   C   CH2   0  -0.261  -1.0759  -1.0534  -0.0757
 4M1  C7   C   CH1   0  -0.469  -1.8845  -0.0003   0.6944
 4M1  N5   N   N     0  -0.316   8.6685  -0.5045   1.3402
 4M1  N4   N   N     0  -0.316   8.7102   0.7051   0.7207
 4M1  N1   N   NR15  0  -0.711  -4.2619   0.7729   0.5451
 4M1  N3   N   NR5   0  -0.549   6.6839  -0.0732   0.5565
 4M1  N    N   N     0  -0.488  -3.8993  -1.3922   0.2386
 4M1  N2   N   NH1   0  -0.602   0.3436  -0.8791   0.1125
 4M1  O    O   O     0  -0.450   0.8940  -0.3163  -2.0213
 4M1  CL1  CL  CL    0  -0.085   2.8480  -3.0474  -0.9771
 4M1  CL   CL  CL    0  -0.066   2.1336   2.1667   0.0745
 4M1  H1   H   HCR6  0   0.256  -0.4723   5.0698  -0.4567
 4M1  H2   H   HCR6  0   0.255  -0.5139   4.2864   1.8932
 4M1  H3   H   HCR6  0   0.255  -1.0852   3.5108  -2.2783
 4M1  H4   H   HCR6  0   0.254  -1.1476   1.9614   2.4053
 4M1  H5   H   HCR6  0   0.252  -1.7314   1.2009  -1.7673
 4M1  H6   H   HCR6  0   0.257  -6.9555   1.8127   0.4419
 4M1  H7   H   HCR6  0   0.243  -6.1421  -3.0680  -0.2313
 4M1  H9   H   HCR6  0   0.314   4.8857   1.8737   0.6594
 4M1  H10  H   HCR5  0   0.321   7.0900  -1.8922   1.6333
 4M1  H11  H   HCR5  0   0.321   7.2243   1.8273  -0.2975
 4M1  H17  H   HCH3  0   0.239  -9.4964  -2.3847   0.4251
 4M1  H16  H   HCH3  0   0.239  -9.3003  -2.1487  -1.3001
 4M1  H15  H   HCH3  0   0.249  -8.4358  -3.4507  -0.4910
 4M1  H19  H   HCH2  0   0.276  -1.3639  -2.0474   0.2645
 4M1  H18  H   HCH2  0   0.262  -1.2924  -1.0029  -1.1406
 4M1  H20  H   HCH1  0   0.299  -1.6955  -0.1558   1.7640
 4M1  H21  H   HNR5  0   0.416  -4.0571   1.7479   0.6971
 4M1  H23  H   HNH1  0   0.414   0.7171  -1.0425   1.0349
 4M1  C24  C   CH3   0  -0.736  -9.2400   0.4223   0.0025
 4M1  H8   H   HCR6  0   0.315   5.4684  -2.2836  -0.2591
 4M1  H14  H   HCH3  0   0.240  -9.7119   0.2110  -0.9593
 4M1  H12  H   HCH3  0   0.241  -9.8768  -0.0275   0.7677
 4M1  H13  H   HCH3  0   0.250  -9.2600   1.5013   0.1505

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
 4M1  C22  C21  aromatic  1.387  0.020  1.387
 4M1  C22  C23  aromatic  1.389  0.020  1.389
 4M1  C21  C20  aromatic  1.390  0.020  1.390
 4M1  C23  C18  aromatic  1.390  0.020  1.390
 4M1  C20  C19  aromatic  1.386  0.020  1.386
 4M1  C18  C19  aromatic  1.393  0.020  1.393
 4M1  C18  C7   single    1.512  0.020  1.512
 4M1  O    C9   double    1.217  0.020  1.217
 4M1  C7   C8   single    1.535  0.020  1.535
 4M1  C7   C6   single    1.500  0.020  1.500
 4M1  C8   N2   single    1.442  0.020  1.442
 4M1  C9   N2   single    1.336  0.020  1.336
 4M1  C9   C10  single    1.506  0.020  1.506
 4M1  CL   C15  single    1.721  0.020  1.721
 4M1  C6   N1   aromatic  1.359  0.020  1.359
 4M1  C6   N    aromatic  1.305  0.020  1.305
 4M1  C10  C15  aromatic  1.389  0.020  1.389
 4M1  C10  C11  aromatic  1.388  0.020  1.388
 4M1  C15  C14  aromatic  1.384  0.020  1.384
 4M1  N1   C3   aromatic  1.370  0.020  1.370
 4M1  CL1  C11  single    1.725  0.020  1.725
 4M1  C11  C12  aromatic  1.384  0.020  1.384
 4M1  C14  C13  aromatic  1.386  0.020  1.386
 4M1  N    C4   aromatic  1.376  0.020  1.376
 4M1  C12  C13  aromatic  1.386  0.020  1.386
 4M1  C13  N3   single    1.407  0.020  1.407
 4M1  C3   C4   aromatic  1.399  0.020  1.399
 4M1  C3   C2   aromatic  1.389  0.020  1.389
 4M1  C4   C5   aromatic  1.394  0.020  1.394
 4M1  C16  N3   aromatic  1.360  0.020  1.360
 4M1  C16  N4   aromatic  1.297  0.020  1.297
 4M1  N3   C17  aromatic  1.360  0.020  1.360
 4M1  C2   C1   aromatic  1.387  0.020  1.387
 4M1  N4   N5   aromatic  1.360  0.020  1.360
 4M1  C5   C    aromatic  1.385  0.020  1.385
 4M1  C17  N5   aromatic  1.297  0.020  1.297
 4M1  C1   C    aromatic  1.419  0.020  1.419
 4M1  C1   C24  single    1.502  0.020  1.502
 4M1  C    C25  single    1.503  0.020  1.503
 4M1  C21  H1   single    0.930  0.020  1.080
 4M1  C22  H2   single    0.930  0.020  1.080
 4M1  C20  H3   single    0.930  0.020  1.080
 4M1  C23  H4   single    0.930  0.020  1.080
 4M1  C19  H5   single    0.930  0.020  1.080
 4M1  C2   H6   single    0.930  0.020  1.080
 4M1  C5   H7   single    0.930  0.020  1.080
 4M1  C12  H8   single    0.930  0.020  1.080
 4M1  C14  H9   single    0.930  0.020  1.080
 4M1  C17  H10  single    0.930  0.020  1.080
 4M1  C16  H11  single    0.930  0.020  1.080
 4M1  C24  H14  single    0.970  0.020  1.090
 4M1  C24  H12  single    0.970  0.020  1.090
 4M1  C24  H13  single    0.970  0.020  1.090
 4M1  C25  H17  single    0.970  0.020  1.090
 4M1  C25  H16  single    0.970  0.020  1.090
 4M1  C25  H15  single    0.970  0.020  1.090
 4M1  C8   H19  single    0.970  0.020  1.090
 4M1  C8   H18  single    0.970  0.020  1.090
 4M1  C7   H20  single    0.970  0.020  1.090
 4M1  N1   H21  single    0.860  0.020  1.020
 4M1  N2   H23  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
 4M1  H1   C21  C20  120.12  3.000
 4M1  H1   C21  C22  120.24  3.000
 4M1  C20  C21  C22  119.64  3.000
 4M1  H2   C22  C23  119.81  3.000
 4M1  H2   C22  C21  120.26  3.000
 4M1  C23  C22  C21  119.93  3.000
 4M1  H3   C20  C19  119.72  3.000
 4M1  H3   C20  C21  120.03  3.000
 4M1  C19  C20  C21  120.26  3.000
 4M1  H4   C23  C18  119.53  3.000
 4M1  H4   C23  C22  119.65  3.000
 4M1  C18  C23  C22  120.82  3.000
 4M1  H5   C19  C18  120.23  3.000
 4M1  H5   C19  C20  119.27  3.000
 4M1  C18  C19  C20  120.50  3.000
 4M1  H6   C2   C3   121.31  3.000
 4M1  H6   C2   C1   120.73  3.000
 4M1  C3   C2   C1   117.96  3.000
 4M1  H7   C5   C4   120.36  3.000
 4M1  H7   C5   C    120.36  3.000
 4M1  C4   C5   C    119.28  3.000
 4M1  H8   C12  C11  120.45  3.000
 4M1  H8   C12  C13  121.05  3.000
 4M1  C11  C12  C13  118.49  3.000
 4M1  H9   C14  C15  120.32  3.000
 4M1  H9   C14  C13  121.06  3.000
 4M1  C15  C14  C13  118.61  3.000
 4M1  H10  C17  N3   123.57  3.000
 4M1  H10  C17  N5   126.37  3.000
 4M1  N3   C17  N5   110.04  3.000
 4M1  H11  C16  N3   123.56  3.000
 4M1  H11  C16  N4   126.37  3.000
 4M1  N3   C16  N4   110.05  3.000
 4M1  C9   C10  C15  120.97  3.000
 4M1  C15  C10  C11  117.74  3.000
 4M1  C9   C10  C11  121.12  3.000
 4M1  C7   C18  C19  121.12  3.000
 4M1  C7   C18  C23  120.02  3.000
 4M1  C19  C18  C23  118.85  3.000
 4M1  C24  C1   C    119.74  3.000
 4M1  C24  C1   C2   119.71  3.000
 4M1  C    C1   C2   120.56  3.000
 4M1  C25  C    C1   119.60  3.000
 4M1  C25  C    C5   119.92  3.000
 4M1  C1   C    C5   120.49  3.000
 4M1  N1   C3   C4   104.64  3.000
 4M1  C4   C3   C2   122.28  3.000
 4M1  N1   C3   C2   133.08  3.000
 4M1  N3   C13  C14  119.39  3.000
 4M1  N3   C13  C12  119.35  3.000
 4M1  C14  C13  C12  121.26  3.000
 4M1  N    C4   C3   110.01  3.000
 4M1  C3   C4   C5   119.44  3.000
 4M1  N    C4   C5   130.55  3.000
 4M1  CL1  C11  C10  119.20  3.000
 4M1  CL1  C11  C12  118.78  3.000
 4M1  C10  C11  C12  122.02  3.000
 4M1  CL   C15  C10  118.87  3.000
 4M1  C10  C15  C14  121.86  3.000
 4M1  CL   C15  C14  119.25  3.000
 4M1  N    C6   N1   112.61  3.000
 4M1  N    C6   C7   125.08  3.000
 4M1  N1   C6   C7   122.28  3.000
 4M1  O    C9   N2   125.91  3.000
 4M1  N2   C9   C10  114.06  3.000
 4M1  O    C9   C10  120.02  3.000
 4M1  H15  C25  H16  107.57  3.000
 4M1  H15  C25  H17  107.68  3.000
 4M1  H16  C25  H17  106.69  3.000
 4M1  H15  C25  C    111.21  3.000
 4M1  H16  C25  C    111.68  3.000
 4M1  H17  C25  C    111.78  3.000
 4M1  H18  C8   H19  107.18  3.000
 4M1  H18  C8   N2   108.54  3.000
 4M1  H19  C8   N2   109.25  3.000
 4M1  H18  C8   C7   110.76  3.000
 4M1  H19  C8   C7   109.27  3.000
 4M1  N2   C8   C7   111.72  3.000
 4M1  H20  C7   C8   107.52  3.000
 4M1  H20  C7   C6   106.87  3.000
 4M1  C8   C7   C6   109.57  3.000
 4M1  H20  C7   C18  107.62  3.000
 4M1  C6   C7   C18  111.91  3.000
 4M1  C8   C7   C18  113.05  3.000
 4M1  N4   N5   C17  107.73  3.000
 4M1  N5   N4   C16  107.73  3.000
 4M1  H21  N1   C6   125.93  3.000
 4M1  H21  N1   C3   126.60  3.000
 4M1  C6   N1   C3   107.45  3.000
 4M1  C13  N3   C16  127.76  3.000
 4M1  C16  N3   C17  104.45  3.000
 4M1  C13  N3   C17  127.79  3.000
 4M1  C6   N    C4   105.29  3.000
 4M1  H23  N2   C8   117.66  3.000
 4M1  H23  N2   C9   118.28  3.000
 4M1  C8   N2   C9   124.06  3.000
 4M1  H13  C24  H12  107.58  3.000
 4M1  H13  C24  H14  107.66  3.000
 4M1  H12  C24  H14  106.58  3.000
 4M1  H13  C24  C1   111.39  3.000
 4M1  H12  C24  C1   111.76  3.000
 4M1  H14  C24  C1   111.62  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
 4M1  CONST_01  C18  C23  C22  C21     0.00   0.0  0
 4M1  CONST_02  C18  C19  C20  C21     0.00   0.0  0
 4M1  CONST_03  C19  C20  C21  C22     0.00   0.0  0
 4M1  CONST_04  C19  C18  C23  C22     0.00   0.0  0
 4M1  CONST_05  C23  C22  C21  C20     0.00   0.0  0
 4M1  CONST_06  C23  C18  C19  C20     0.00   0.0  0
 4M1  CONST_07  C6   N1   C3   C2    180.00   0.0  0
 4M1  CONST_08  N    C4   C3   C2    180.00   0.0  0
 4M1  CONST_09  C5   C4   C3   C2      0.00   0.0  0
 4M1  CONST_10  C5   C    C1   C2      0.00   0.0  0
 4M1  CONST_11  C6   N    C4   C5    180.00   0.0  0
 4M1  CONST_12  N1   C3   C4   C5    180.00   0.0  0
 4M1  CONST_13  C15  C10  C11  C12     0.00   0.0  0
 4M1  CONST_14  C15  C14  C13  C12     0.00   0.0  0
 4M1  CONST_17  C11  C10  C15  C14     0.00   0.0  0
 4M1  CONST_18  C11  C12  C13  C14     0.00   0.0  0
 4M1  CONST_21  N4   C16  N3   C17     0.00   0.0  0
 4M1  CONST_22  C16  N4   N5   C17     0.00   0.0  0
 4M1  CONST_23  N5   C17  N3   C16     0.00   0.0  0
 4M1  CONST_24  C13  C14  C15  C10     0.00   0.0  0
 4M1  CONST_25  C13  C12  C11  C10     0.00   0.0  0
 4M1  CONST_26  N1   C3   C2   C1    180.00   0.0  0
 4M1  CONST_27  C4   C3   C2   C1      0.00   0.0  0
 4M1  CONST_28  C4   C5   C    C1      0.00   0.0  0
 4M1  CONST_29  N    C4   C5   C     180.00   0.0  0
 4M1  CONST_30  C3   C4   C5   C       0.00   0.0  0
 4M1  CONST_31  C3   C2   C1   C       0.00   0.0  0
 4M1  CONST_32  N    C6   N1   C3      0.00   0.0  0
 4M1  CONST_33  C6   N    C4   C3      0.00   0.0  0
 4M1  CONST_34  N4   C16  N3   C13   180.00   0.0  0
 4M1  CONST_35  N5   C17  N3   C13   180.00   0.0  0
 4M1  CONST_36  N1   C6   N    C4      0.00   0.0  0
 4M1  CONST_37  C6   N1   C3   C4      0.00   0.0  0
 4M1  CONST_38  N3   C13  C12  C11   180.00   0.0  0
 4M1  CONST_39  N3   C13  C14  C15   180.00   0.0  0
 4M1  CONST_40  N3   C16  N4   N5      0.00   0.0  0
 4M1  CONST_41  N3   C17  N5   N4      0.00   0.0  0
 4M1  CONST_42  N    C4   C3   N1      0.00   0.0  0
 4M1  CONST_43  C7   C18  C23  C22   180.00   0.0  0
 4M1  CONST_44  C7   C18  C19  C20   180.00   0.0  0
 4M1  CONST_45  C25  C    C1   C2    180.00   0.0  0
 4M1  CONST_46  C24  C1   C    C5    180.00   0.0  0
 4M1  CONST_47  C9   C10  C11  C12   180.00   0.0  0
 4M1  CONST_48  C9   C10  C15  C14   180.00   0.0  0
 4M1  CONST_49  C7   C6   N1   C3    180.00   0.0  0
 4M1  CONST_50  C24  C1   C2   C3    180.00   0.0  0
 4M1  CONST_51  CL   C15  C14  C13   180.00   0.0  0
 4M1  CONST_52  CL1  C11  C12  C13   180.00   0.0  0
 4M1  CONST_53  C7   C6   N    C4    180.00   0.0  0
 4M1  CONST_54  C25  C    C5   C4    180.00   0.0  0
 4M1  CONST_55  CL   C15  C10  C11   180.00   0.0  0
 4M1  CONST_56  CL1  C11  C10  C15   180.00   0.0  0
 4M1  CONST_57  H4   C23  C22  C21   180.00   0.0  0
 4M1  CONST_58  H5   C19  C20  C21   180.00   0.0  0
 4M1  CONST_59  H3   C20  C21  C22   180.00   0.0  0
 4M1  CONST_60  H2   C22  C21  C20   180.00   0.0  0
 4M1  CONST_61  H1   C21  C22  C23   180.00   0.0  0
 4M1  CONST_62  H21  N1   C3   C2      0.00   0.0  0
 4M1  CONST_63  H9   C14  C13  C12   180.00   0.0  0
 4M1  CONST_64  H8   C12  C13  C14   180.00   0.0  0
 4M1  CONST_65  H11  C16  N3   C17   180.00   0.0  0
 4M1  CONST_66  H10  C17  N3   C16   180.00   0.0  0
 4M1  CONST_67  H7   C5   C    C1    180.00   0.0  0
 4M1  CONST_68  H6   C2   C1   C     180.00   0.0  0
 4M1  CONST_69  C8   N2   C9   C10   180.00   0.0  0
 4M1  CONST_70  H23  N2   C9   C10     0.00   0.0  0
 4M1  CONST_71  O    C9   N2   C8      0.00   0.0  0
 4M1  Var_01    O    C9   C10  C11   -88.86  30.0  2
 4M1  Var_02    H14  C24  C1   C2    121.20  30.0  2
 4M1  Var_03    H17  C25  C    C5    121.72  30.0  2
 4M1  Var_04    C7   C8   N2   C9   -113.92  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
 4M1  chir_01  C7  C18  C8  C6  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
 4M1  plan-1  C17  0.020
 4M1  plan-1  C16  0.020
 4M1  plan-1  C13  0.020
 4M1  plan-1  N5   0.020
 4M1  plan-1  N4   0.020
 4M1  plan-1  N3   0.020
 4M1  plan-1  H10  0.020
 4M1  plan-1  H11  0.020
 4M1  plan-2  C21  0.020
 4M1  plan-2  C22  0.020
 4M1  plan-2  C20  0.020
 4M1  plan-2  C23  0.020
 4M1  plan-2  C19  0.020
 4M1  plan-2  C18  0.020
 4M1  plan-2  C7   0.020
 4M1  plan-2  H1   0.020
 4M1  plan-2  H2   0.020
 4M1  plan-2  H3   0.020
 4M1  plan-2  H4   0.020
 4M1  plan-2  H5   0.020
 4M1  plan-3  C12  0.020
 4M1  plan-3  C14  0.020
 4M1  plan-3  C10  0.020
 4M1  plan-3  C13  0.020
 4M1  plan-3  C11  0.020
 4M1  plan-3  C15  0.020
 4M1  plan-3  C9   0.020
 4M1  plan-3  N3   0.020
 4M1  plan-3  CL1  0.020
 4M1  plan-3  CL   0.020
 4M1  plan-3  H9   0.020
 4M1  plan-3  H8   0.020
 4M1  plan-4  C2   0.020
 4M1  plan-4  C5   0.020
 4M1  plan-4  C1   0.020
 4M1  plan-4  C    0.020
 4M1  plan-4  C3   0.020
 4M1  plan-4  C4   0.020
 4M1  plan-4  C6   0.020
 4M1  plan-4  C25  0.020
 4M1  plan-4  C7   0.020
 4M1  plan-4  N1   0.020
 4M1  plan-4  N    0.020
 4M1  plan-4  H6   0.020
 4M1  plan-4  H7   0.020
 4M1  plan-4  H21  0.020
 4M1  plan-4  C24  0.020
 4M1  plan-5  C10  0.020
 4M1  plan-5  C9   0.020
 4M1  plan-5  C8   0.020
 4M1  plan-5  N2   0.020
 4M1  plan-5  O    0.020
 4M1  plan-5  H23  0.020

