# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 04:28:55 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(C)c1c2ccc3n(CCN4CCOCC4)c(CCc5ccccc5)nc3c2
#
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
 2LL  2LL  5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole  ligand  62  32  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2LL
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
 2LL  C25  C  CH3   0  -0.761  -5.6488  -1.9210   1.9568
 2LL  C24  C  CR5   0   0.415  -6.0072  -0.7934   1.0665
 2LL  O1   O  O     0  -0.347  -7.2824  -0.3978   1.0526
 2LL  N3   N  N     0  -0.183  -7.4349   0.6523   0.1941
 2LL  C1   C  CR5   0   0.249  -6.2583   0.8932  -0.3045
 2LL  C    C  CH3   0  -0.749  -6.0590   1.9819  -1.2972
 2LL  C2   C  CR5   0  -0.184  -5.2861  -0.0130   0.2173
 2LL  C3   C  CR6   0   0.029  -3.8580  -0.0955  -0.1047
 2LL  C8   C  CR16  0  -0.394  -3.0653   1.0461  -0.0857
 2LL  C7   C  CR56  0   0.152  -1.7112   0.9226  -0.3828
 2LL  N    N  N     0  -0.478  -0.7239   1.8746  -0.4197
 2LL  C9   C  CR5   0   0.459   0.3702   1.2304  -0.7292
 2LL  C10  C  CH2   0  -0.546   1.7115   1.8724  -0.8112
 2LL  C11  C  CH2   0  -0.528   2.2347   2.2655   0.5810
 2LL  C12  C  CR6   0   0.134   3.6268   2.8242   0.5016
 2LL  C17  C  CR16  0  -0.307   4.7327   1.9765   0.5168
 2LL  C16  C  CR16  0  -0.241   6.0199   2.4820   0.3987
 2LL  C15  C  CR16  0  -0.271   6.2213   3.8497   0.2614
 2LL  C14  C  CR16  0  -0.239   5.1269   4.7044   0.2452
 2LL  C13  C  CR16  0  -0.309   3.8409   4.1932   0.3638
 2LL  N1   N  NR5   0  -0.543   0.1635  -0.1072  -0.9170
 2LL  C6   C  CR56  0   0.329  -1.1705  -0.3347  -0.6879
 2LL  C5   C  CR16  0  -0.292  -1.9446  -1.4870  -0.7190
 2LL  C4   C  CR16  0  -0.337  -3.2893  -1.3435  -0.4296
 2LL  C18  C  CH2   0  -0.356   1.1457  -1.1374  -1.1762
 2LL  C19  C  CH2   0  -0.273   1.7377  -1.6705   0.1258
 2LL  N2   N  NT    0  -0.425   2.6478  -2.7681  -0.1027
 2LL  C23  C  CH2   0  -0.306   2.8666  -3.5434   1.1068
 2LL  C22  C  CH2   0  -0.189   3.7755  -4.7204   0.8123
 2LL  O    O  O2    0  -0.484   5.0112  -4.2975   0.2791
 2LL  C21  C  CH2   0  -0.183   4.8161  -3.5416  -0.8946
 2LL  C20  C  CH2   0  -0.322   3.9256  -2.3385  -0.6454
 2LL  H1   H  HCH3  0   0.272  -6.0962  -1.7995   2.9434
 2LL  H2   H  HCH3  0   0.271  -5.9920  -2.8739   1.5506
 2LL  H3   H  HCH3  0   0.263  -4.5691  -1.9773   2.0758
 2LL  H4   H  HCH3  0   0.260  -5.5197   2.8214  -0.8582
 2LL  H5   H  HCH3  0   0.257  -5.4728   1.6278  -2.1448
 2LL  H6   H  HCH3  0   0.264  -7.0146   2.3514  -1.6641
 2LL  H7   H  HCR6  0   0.248  -3.4776   2.0116   0.1790
 2LL  H8   H  HCH2  0   0.264   2.4311   1.2164  -1.3031
 2LL  H9   H  HCH2  0   0.282   1.6346   2.7667  -1.4326
 2LL  H10  H  HCH2  0   0.264   1.5548   2.9974   1.0204
 2LL  H11  H  HCH2  0   0.261   2.2194   1.3904   1.2351
 2LL  H12  H  HCR6  0   0.243   4.5877   0.9070   0.6270
 2LL  H13  H  HCR6  0   0.255   6.8657   1.8068   0.4174
 2LL  H14  H  HCR6  0   0.254   7.2243   4.2461   0.1702
 2LL  H15  H  HCR6  0   0.255   5.2735   5.7721   0.1440
 2LL  H16  H  HCR6  0   0.249   2.9929   4.8679   0.3530
 2LL  H17  H  HCR6  0   0.271  -1.5313  -2.4572  -0.9632
 2LL  H18  H  HCR6  0   0.254  -3.9287  -2.2162  -0.4678
 2LL  H19  H  HCH2  0   0.280   0.6570  -1.9475  -1.7171
 2LL  H20  H  HCH2  0   0.276   1.9101  -0.7376  -1.8411
 2LL  H21  H  HCH2  0   0.206   2.2138  -0.8449   0.6832
 2LL  H22  H  HCH2  0   0.252   0.9152  -2.0289   0.7506
 2LL  H24  H  HCH2  0   0.202   3.3101  -2.9312   1.9104
 2LL  H25  H  HCH2  0   0.246   1.9091  -3.9189   1.4747
 2LL  H26  H  HCH2  0   0.238   3.9856  -5.2699   1.7312
 2LL  H27  H  HCH2  0   0.202   3.2699  -5.4035   0.1153
 2LL  H28  H  HCH2  0   0.239   5.7969  -3.2137  -1.2411
 2LL  H29  H  HCH2  0   0.203   4.3679  -4.1630  -1.6829
 2LL  H30  H  HCH2  0   0.246   3.7819  -1.8211  -1.5963
 2LL  H31  H  HCH2  0   0.205   4.4355  -1.6350   0.0366

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
 2LL  C16  C15  aromatic  1.389  0.020  1.389
 2LL  C16  C17  aromatic  1.388  0.020  1.388
 2LL  C25  C24  single    1.481  0.020  1.481
 2LL  C15  C14  aromatic  1.389  0.020  1.389
 2LL  C17  C12  aromatic  1.393  0.020  1.393
 2LL  O1   C24  aromatic  1.335  0.020  1.335
 2LL  O1   N3   aromatic  1.365  0.020  1.365
 2LL  C24  C2   aromatic  1.360  0.020  1.360
 2LL  C14  C13  aromatic  1.389  0.020  1.389
 2LL  C12  C13  aromatic  1.392  0.020  1.392
 2LL  C12  C11  single    1.502  0.020  1.502
 2LL  N3   C1   aromatic  1.300  0.020  1.300
 2LL  C2   C3   single    1.466  0.020  1.466
 2LL  C2   C1   aromatic  1.428  0.020  1.428
 2LL  C8   C3   aromatic  1.390  0.020  1.390
 2LL  C8   C7   aromatic  1.392  0.020  1.392
 2LL  C3   C4   aromatic  1.409  0.020  1.409
 2LL  C11  C10  single    1.538  0.020  1.538
 2LL  C1   C    single    1.487  0.020  1.487
 2LL  C7   N    aromatic  1.372  0.020  1.372
 2LL  C7   C6   aromatic  1.402  0.020  1.402
 2LL  N    C9   aromatic  1.307  0.020  1.307
 2LL  C4   C5   aromatic  1.383  0.020  1.383
 2LL  C9   C10  single    1.489  0.020  1.489
 2LL  C9   N1   aromatic  1.366  0.020  1.366
 2LL  C6   C5   aromatic  1.389  0.020  1.389
 2LL  C6   N1   aromatic  1.373  0.020  1.373
 2LL  N1   C18  single    1.447  0.020  1.447
 2LL  C18  C19  single    1.526  0.020  1.526
 2LL  C19  N2   single    1.444  0.020  1.444
 2LL  C20  N2   single    1.453  0.020  1.453
 2LL  C20  C21  single    1.517  0.020  1.517
 2LL  N2   C23  single    1.453  0.020  1.453
 2LL  C21  O    single    1.410  0.020  1.410
 2LL  C23  C22  single    1.516  0.020  1.516
 2LL  O    C22  single    1.411  0.020  1.411
 2LL  C25  H1   single    0.970  0.020  1.090
 2LL  C25  H2   single    0.970  0.020  1.090
 2LL  C25  H3   single    0.970  0.020  1.090
 2LL  C    H4   single    0.970  0.020  1.090
 2LL  C    H5   single    0.970  0.020  1.090
 2LL  C    H6   single    0.970  0.020  1.090
 2LL  C8   H7   single    0.930  0.020  1.080
 2LL  C10  H8   single    0.970  0.020  1.090
 2LL  C10  H9   single    0.970  0.020  1.090
 2LL  C11  H10  single    0.970  0.020  1.090
 2LL  C11  H11  single    0.970  0.020  1.090
 2LL  C17  H12  single    0.930  0.020  1.080
 2LL  C16  H13  single    0.930  0.020  1.080
 2LL  C15  H14  single    0.930  0.020  1.080
 2LL  C14  H15  single    0.930  0.020  1.080
 2LL  C13  H16  single    0.930  0.020  1.080
 2LL  C5   H17  single    0.930  0.020  1.080
 2LL  C4   H18  single    0.930  0.020  1.080
 2LL  C18  H19  single    0.970  0.020  1.090
 2LL  C18  H20  single    0.970  0.020  1.090
 2LL  C19  H21  single    0.970  0.020  1.090
 2LL  C19  H22  single    0.970  0.020  1.090
 2LL  C23  H24  single    0.970  0.020  1.090
 2LL  C23  H25  single    0.970  0.020  1.090
 2LL  C22  H26  single    0.970  0.020  1.090
 2LL  C22  H27  single    0.970  0.020  1.090
 2LL  C21  H28  single    0.970  0.020  1.090
 2LL  C21  H29  single    0.970  0.020  1.090
 2LL  C20  H30  single    0.970  0.020  1.090
 2LL  C20  H31  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
 2LL  H3   C25  H2   107.92  3.000
 2LL  H3   C25  H1   108.31  3.000
 2LL  H2   C25  H1   107.77  3.000
 2LL  H3   C25  C24  110.21  3.000
 2LL  H2   C25  C24  111.41  3.000
 2LL  H1   C25  C24  111.09  3.000
 2LL  C2   C24  O1   109.26  3.000
 2LL  C2   C24  C25  133.15  3.000
 2LL  O1   C24  C25  117.59  3.000
 2LL  N3   O1   C24  109.95  3.000
 2LL  C1   N3   O1   106.42  3.000
 2LL  C2   C1   C    128.14  3.000
 2LL  C    C1   N3   120.86  3.000
 2LL  C2   C1   N3   111.00  3.000
 2LL  H6   C    H5   108.70  3.000
 2LL  H6   C    H4   107.98  3.000
 2LL  H5   C    H4   107.30  3.000
 2LL  H6   C    C1   110.86  3.000
 2LL  H5   C    C1   110.70  3.000
 2LL  H4   C    C1   111.18  3.000
 2LL  C3   C2   C1   128.21  3.000
 2LL  C1   C2   C24  103.37  3.000
 2LL  C3   C2   C24  128.41  3.000
 2LL  C4   C3   C8   120.02  3.000
 2LL  C4   C3   C2   119.57  3.000
 2LL  C8   C3   C2   120.42  3.000
 2LL  H7   C8   C7   120.12  3.000
 2LL  H7   C8   C3   121.24  3.000
 2LL  C7   C8   C3   118.63  3.000
 2LL  C6   C7   N    109.81  3.000
 2LL  C6   C7   C8   120.08  3.000
 2LL  N    C7   C8   130.11  3.000
 2LL  C9   N    C7   105.47  3.000
 2LL  N1   C9   C10  123.41  3.000
 2LL  N1   C9   N    112.86  3.000
 2LL  C10  C9   N    123.68  3.000
 2LL  H9   C10  H8   106.40  3.000
 2LL  H9   C10  C11  109.25  3.000
 2LL  H8   C10  C11  109.72  3.000
 2LL  H9   C10  C9   108.73  3.000
 2LL  H8   C10  C9   111.08  3.000
 2LL  C11  C10  C9   111.51  3.000
 2LL  H11  C11  H10  106.70  3.000
 2LL  H11  C11  C12  110.03  3.000
 2LL  H10  C11  C12  110.44  3.000
 2LL  H11  C11  C10  109.41  3.000
 2LL  H10  C11  C10  108.90  3.000
 2LL  C12  C11  C10  111.25  3.000
 2LL  C13  C12  C17  118.50  3.000
 2LL  C13  C12  C11  120.89  3.000
 2LL  C17  C12  C11  120.58  3.000
 2LL  H12  C17  C16  119.45  3.000
 2LL  H12  C17  C12  119.65  3.000
 2LL  C16  C17  C12  120.90  3.000
 2LL  H13  C16  C15  120.17  3.000
 2LL  H13  C16  C17  119.74  3.000
 2LL  C15  C16  C17  120.09  3.000
 2LL  H14  C15  C14  120.26  3.000
 2LL  H14  C15  C16  120.21  3.000
 2LL  C14  C15  C16  119.53  3.000
 2LL  H15  C14  C13  119.76  3.000
 2LL  H15  C14  C15  120.10  3.000
 2LL  C13  C14  C15  120.14  3.000
 2LL  H16  C13  C14  119.64  3.000
 2LL  H16  C13  C12  119.53  3.000
 2LL  C14  C13  C12  120.84  3.000
 2LL  C18  N1   C6   124.87  3.000
 2LL  C18  N1   C9   128.24  3.000
 2LL  C6   N1   C9   106.64  3.000
 2LL  C5   C6   N1   132.50  3.000
 2LL  N1   C6   C7   105.21  3.000
 2LL  C5   C6   C7   122.28  3.000
 2LL  H17  C5   C4   120.76  3.000
 2LL  H17  C5   C6   122.41  3.000
 2LL  C4   C5   C6   116.82  3.000
 2LL  H18  C4   C5   118.90  3.000
 2LL  H18  C4   C3   118.92  3.000
 2LL  C5   C4   C3   122.17  3.000
 2LL  H20  C18  H19  106.54  3.000
 2LL  H20  C18  C19  112.13  3.000
 2LL  H19  C18  C19  109.73  3.000
 2LL  H20  C18  N1   108.93  3.000
 2LL  H19  C18  N1   108.29  3.000
 2LL  C19  C18  N1   111.05  3.000
 2LL  H22  C19  H21  106.32  3.000
 2LL  H22  C19  N2   108.38  3.000
 2LL  H21  C19  N2   112.12  3.000
 2LL  H22  C19  C18  108.07  3.000
 2LL  H21  C19  C18  109.68  3.000
 2LL  N2   C19  C18  112.02  3.000
 2LL  C20  N2   C23  109.64  3.000
 2LL  C23  N2   C19  111.64  3.000
 2LL  C20  N2   C19  112.86  3.000
 2LL  H25  C23  H24  107.32  3.000
 2LL  H25  C23  C22  108.91  3.000
 2LL  H24  C23  C22  109.35  3.000
 2LL  H25  C23  N2   109.38  3.000
 2LL  H24  C23  N2   111.76  3.000
 2LL  C22  C23  N2   110.05  3.000
 2LL  H27  C22  H26  108.04  3.000
 2LL  H27  C22  O    110.46  3.000
 2LL  H26  C22  O    107.49  3.000
 2LL  H27  C22  C23  109.27  3.000
 2LL  H26  C22  C23  110.05  3.000
 2LL  O    C22  C23  111.46  3.000
 2LL  C21  O    C22  110.75  3.000
 2LL  H29  C21  H28  107.99  3.000
 2LL  H29  C21  C20  109.07  3.000
 2LL  H28  C21  C20  109.97  3.000
 2LL  H29  C21  O    110.51  3.000
 2LL  H28  C21  O    107.54  3.000
 2LL  C20  C21  O    111.69  3.000
 2LL  H31  C20  H30  107.25  3.000
 2LL  H31  C20  C21  109.61  3.000
 2LL  H30  C20  C21  108.05  3.000
 2LL  H31  C20  N2   111.32  3.000
 2LL  H30  C20  N2   110.46  3.000
 2LL  C21  C20  N2   110.06  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
 2LL  CONST_01  C1   N3   O1   C24    0.00   0.0  0
 2LL  CONST_04  N3   C1   C2   C24    0.00   0.0  0
 2LL  CONST_05  C3   C2   C24  O1   180.00   0.0  0
 2LL  CONST_06  C1   C2   C24  O1     0.00   0.0  0
 2LL  CONST_07  C2   C1   N3   O1     0.00   0.0  0
 2LL  CONST_08  C2   C24  O1   N3     0.00   0.0  0
 2LL  CONST_09  C3   C2   C1   N3   180.00   0.0  0
 2LL  CONST_12  C7   C8   C3   C2   180.00   0.0  0
 2LL  CONST_13  C5   C4   C3   C2   180.00   0.0  0
 2LL  CONST_14  N    C7   C8   C3   180.00   0.0  0
 2LL  CONST_15  C6   C7   C8   C3     0.00   0.0  0
 2LL  CONST_16  C6   C5   C4   C3     0.00   0.0  0
 2LL  CONST_17  C5   C4   C3   C8     0.00   0.0  0
 2LL  CONST_18  C9   N    C7   C8   180.00   0.0  0
 2LL  CONST_19  C5   C6   C7   C8     0.00   0.0  0
 2LL  CONST_20  N1   C6   C7   C8   180.00   0.0  0
 2LL  CONST_21  C4   C3   C8   C7     0.00   0.0  0
 2LL  CONST_22  N1   C9   N    C7     0.00   0.0  0
 2LL  CONST_23  C4   C5   C6   C7     0.00   0.0  0
 2LL  CONST_24  C9   N1   C6   C7     0.00   0.0  0
 2LL  CONST_25  C5   C6   C7   N    180.00   0.0  0
 2LL  CONST_26  N1   C6   C7   N      0.00   0.0  0
 2LL  CONST_27  C6   N1   C9   N      0.00   0.0  0
 2LL  CONST_28  C6   C7   N    C9     0.00   0.0  0
 2LL  CONST_29  C5   C6   N1   C9   180.00   0.0  0
 2LL  CONST_30  C15  C16  C17  C12    0.00   0.0  0
 2LL  CONST_31  C15  C14  C13  C12    0.00   0.0  0
 2LL  CONST_32  C14  C15  C16  C17    0.00   0.0  0
 2LL  CONST_33  C14  C13  C12  C17    0.00   0.0  0
 2LL  CONST_34  C13  C14  C15  C16    0.00   0.0  0
 2LL  CONST_35  C13  C12  C17  C16    0.00   0.0  0
 2LL  CONST_36  C4   C5   C6   N1   180.00   0.0  0
 2LL  CONST_37  N3   O1   C24  C25  180.00   0.0  0
 2LL  CONST_38  C3   C2   C24  C25    0.00   0.0  0
 2LL  CONST_39  C1   C2   C24  C25  180.00   0.0  0
 2LL  CONST_40  C    C1   C2   C24  180.00   0.0  0
 2LL  CONST_41  C    C1   N3   O1   180.00   0.0  0
 2LL  CONST_42  C3   C2   C1   C      0.00   0.0  0
 2LL  CONST_43  C10  C9   N    C7   180.00   0.0  0
 2LL  CONST_44  C18  N1   C6   C7   180.00   0.0  0
 2LL  CONST_45  C18  N1   C9   N    180.00   0.0  0
 2LL  CONST_46  C6   N1   C9   C10  180.00   0.0  0
 2LL  CONST_47  C16  C17  C12  C11  180.00   0.0  0
 2LL  CONST_48  C14  C13  C12  C11  180.00   0.0  0
 2LL  CONST_49  C18  N1   C6   C5     0.00   0.0  0
 2LL  CONST_50  H7   C8   C3   C2     0.00   0.0  0
 2LL  CONST_51  H18  C4   C3   C2     0.00   0.0  0
 2LL  CONST_52  H17  C5   C4   C3   180.00   0.0  0
 2LL  CONST_53  H13  C16  C17  C12  180.00   0.0  0
 2LL  CONST_54  H15  C14  C13  C12  180.00   0.0  0
 2LL  CONST_55  H14  C15  C16  C17  180.00   0.0  0
 2LL  CONST_56  H16  C13  C12  C17  180.00   0.0  0
 2LL  CONST_57  H12  C17  C16  C15  180.00   0.0  0
 2LL  Var_01    O    C21  C20  N2   -57.07  30.0  1
 2LL  Var_02    O    C22  C23  N2    57.63  30.0  1
 2LL  Var_03    C21  C20  N2   C23   56.37  30.0  1
 2LL  Var_04    C20  N2   C23  C22  -56.73  30.0  1
 2LL  Var_05    C20  C21  O    C22   57.30  30.0  1
 2LL  Var_06    C11  C10  C9   N     70.46  30.0  2
 2LL  Var_07    C12  C11  C10  C9   176.03  30.0  2
 2LL  Var_08    C19  C18  N1   C9    85.59  30.0  2
 2LL  Var_09    C17  C12  C11  C10  -85.71  30.0  2
 2LL  Var_10    N2   C19  C18  N1   175.72  30.0  3
 2LL  Var_11    H1   C25  C24  O1   -45.24  30.0  2
 2LL  Var_12    H4   C    C1   N3   108.25  30.0  2

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
 2LL  plan-1  C25  0.020
 2LL  plan-1  C24  0.020
 2LL  plan-1  O1   0.020
 2LL  plan-1  N3   0.020
 2LL  plan-1  C1   0.020
 2LL  plan-1  C    0.020
 2LL  plan-1  C2   0.020
 2LL  plan-1  C3   0.020
 2LL  plan-2  C11  0.020
 2LL  plan-2  C12  0.020
 2LL  plan-2  C17  0.020
 2LL  plan-2  C16  0.020
 2LL  plan-2  C15  0.020
 2LL  plan-2  C14  0.020
 2LL  plan-2  C13  0.020
 2LL  plan-2  H12  0.020
 2LL  plan-2  H13  0.020
 2LL  plan-2  H14  0.020
 2LL  plan-2  H15  0.020
 2LL  plan-2  H16  0.020
 2LL  plan-3  C2   0.020
 2LL  plan-3  C3   0.020
 2LL  plan-3  C8   0.020
 2LL  plan-3  C7   0.020
 2LL  plan-3  N    0.020
 2LL  plan-3  C9   0.020
 2LL  plan-3  C10  0.020
 2LL  plan-3  N1   0.020
 2LL  plan-3  C6   0.020
 2LL  plan-3  C5   0.020
 2LL  plan-3  C4   0.020
 2LL  plan-3  C18  0.020
 2LL  plan-3  H7   0.020
 2LL  plan-3  H17  0.020
 2LL  plan-3  H18  0.020

