# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 00:57:45 2022
#   Inital geometry file: a 149 line input string
#   Ligand name: 2-(3,5-dimethyl-4-oxidanyl-phenyl)-1-[(1-ethanoylpiperidin-4-yl)methyl]-~{N}-methyl-benzimidazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1ccc2n(CC3CCN(CC3)C(C)=O)c(nc2c1)c4cc(C)c(O)c(C)c4
#
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
 NUW  NUW  2-(3,5-dimethyl-4-oxidanyl-phenyl)-1-[(1-ethanoylpiperidin-4-yl)methyl]-~{N}-methyl-benzimidazole-5-carboxamide  ligand  62  32  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NUW
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
 NUW  N1   N  NH1   0  -0.644  -6.8871  -0.6841   0.1354
 NUW  N3   N  NR6   0  -0.432   2.7373  -3.4090  -0.7686
 NUW  C4   C  CR16  0  -0.312  -4.0763  -1.1003   0.6582
 NUW  C5   C  CR16  0  -0.295  -2.7591  -1.1507   1.0741
 NUW  C6   C  CR56  0   0.345  -1.9405  -0.0909   0.7022
 NUW  C7   C  CH2   0  -0.323   0.3077  -0.7564   1.5394
 NUW  C8   C  CR16  0  -0.268   0.6927  -1.8930   0.5969
 NUW  C10  C  C     0  -0.316   2.0892  -3.9781   0.3995
 NUW  C15  C  CR5   0   0.427  -0.3520   1.3721   0.3100
 NUW  C17  C  CR16  0  -0.373  -3.7348   1.0061  -0.4964
 NUW  C20  C  CR6   0   0.016   2.7543   3.0558  -0.9466
 NUW  C21  C  CH3   0  -0.777   3.3500   3.4863  -2.2559
 NUW  C22  C  CR6   0   0.283   3.4405   3.2741   0.2532
 NUW  C2   C  C     0   0.531  -5.9951   0.0268  -0.5712
 NUW  C1   C  CH3   0  -0.514  -8.2917  -0.6997  -0.1975
 NUW  C3   C  CR6   0  -0.051  -4.5740  -0.0314  -0.1118
 NUW  C16  C  CR56  0   0.164  -2.4096   0.9754  -0.0794
 NUW  N4   N  N     0  -0.470  -1.3934   1.8679  -0.3053
 NUW  C18  C  CR6   0   0.011   0.9661   2.0119   0.3126
 NUW  C19  C  CR16  0  -0.344   1.5171   2.4304  -0.8935
 NUW  C23  C  CR6   0   0.023   2.9035   2.8812   1.4840
 NUW  C25  C  CR16  0  -0.353   1.6681   2.2520   1.4918
 NUW  N2   N  NR5   0  -0.543  -0.6219   0.1863   0.9452
 NUW  C9   C  C     0  -0.421   1.6104  -2.8715   1.3306
 NUW  C12  C  C     0  -0.416   1.3654  -1.3824  -0.6765
 NUW  C11  C  C     0  -0.321   1.8621  -2.5403  -1.5333
 NUW  O2   O  O     0  -0.510   4.7811  -4.1735  -0.1947
 NUW  C14  C  CH3   0  -0.805   4.6761  -2.7822  -2.1248
 NUW  H1   H  HNH1  0   0.408  -6.6135  -1.0979   1.0098
 NUW  H2   H  HCR6  0   0.256  -4.7184  -1.9309   0.9205
 NUW  H3   H  HCR6  0   0.273  -2.3972  -1.9905   1.6527
 NUW  H4   H  HCH2  0   0.276  -0.1490  -1.1504   2.4498
 NUW  H5   H  HCH2  0   0.278   1.2028  -0.2189   1.8472
 NUW  H6   H  HCR6  0   0.242  -0.2139  -2.4391   0.3053
 NUW  H7   H  H     0   0.240   1.2346  -4.5755   0.0652
 NUW  H8   H  H     0   0.265   2.7768  -4.6472   0.9089
 NUW  H9   H  HCR6  0   0.256  -4.1036   1.8257  -1.0991
 NUW  H10  H  HCH3  0   0.256   3.5234   4.5647  -2.2960
 NUW  H11  H  HCH3  0   0.255   4.3051   2.9938  -2.4563
 NUW  H12  H  HCH3  0   0.269   2.6846   3.2395  -3.0809
 NUW  H13  H  HCH3  0   0.245   4.6272   2.6537   2.7584
 NUW  H14  H  HCH3  0   0.245   3.8302   4.2099   2.9086
 NUW  H15  H  HCH3  0   0.244   3.0942   2.7749   3.6153
 NUW  H16  H  HCH3  0   0.236  -8.7695   0.2651  -0.0162
 NUW  H17  H  HCH3  0   0.241  -8.4442  -0.9656  -1.2424
 NUW  H18  H  HCH3  0   0.250  -8.7819  -1.4464   0.4205
 NUW  H19  H  HCR6  0   0.250   0.9774   2.2563  -1.8165
 NUW  H20  H  HOH1  0   0.484   4.9494   4.1062  -0.5963
 NUW  H21  H  HCR6  0   0.263   1.2398   1.9675   2.4461
 NUW  H22  H  H     0   0.230   2.4791  -2.3372   1.7288
 NUW  H23  H  H     0   0.245   1.0868  -3.3145   2.1813
 NUW  H24  H  H     0   0.247   0.6718  -0.7852  -1.2730
 NUW  H25  H  H     0   0.228   2.2066  -0.7293  -0.4200
 NUW  H26  H  H     0   0.276   2.3650  -2.1699  -2.4218
 NUW  H27  H  H     0   0.246   1.0076  -3.1306  -1.8797
 NUW  H28  H  HCH3  0   0.262   4.5435  -1.7026  -2.0417
 NUW  H29  H  HCH3  0   0.268   5.7418  -2.9920  -2.1619
 NUW  H30  H  HCH3  0   0.266   4.2307  -3.0933  -3.0700
 NUW  O3   O  OH1   0  -0.614   4.6463   3.8739   0.2883
 NUW  C13  C  C     0   0.514   4.0733  -3.5111  -0.9452
 NUW  C24  C  CH3   0  -0.712   3.6523   3.1440   2.7564
 NUW  O1   O  O     0  -0.498  -6.3225   0.6980  -1.5435

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
 NUW  C24  C23  single    1.500  0.020  1.500
 NUW  C23  C25  aromatic  1.386  0.020  1.386
 NUW  C23  C22  aromatic  1.399  0.020  1.399
 NUW  O1   C2   double    1.226  0.020  1.226
 NUW  O3   C22  single    1.347  0.020  1.347
 NUW  C25  C18  aromatic  1.393  0.020  1.393
 NUW  C22  C20  aromatic  1.399  0.020  1.399
 NUW  N4   C16  aromatic  1.371  0.020  1.371
 NUW  N4   C15  aromatic  1.307  0.020  1.307
 NUW  C17  C16  aromatic  1.390  0.020  1.390
 NUW  C17  C3   aromatic  1.389  0.020  1.389
 NUW  C18  C15  single    1.465  0.020  1.465
 NUW  C18  C19  aromatic  1.390  0.020  1.390
 NUW  C20  C19  aromatic  1.387  0.020  1.387
 NUW  C20  C21  single    1.502  0.020  1.502
 NUW  C2   C3   single    1.495  0.020  1.495
 NUW  C2   N1   single    1.342  0.020  1.342
 NUW  C16  C6   aromatic  1.403  0.020  1.403
 NUW  C15  N2   aromatic  1.372  0.020  1.372
 NUW  C3   C4   aromatic  1.408  0.020  1.408
 NUW  C1   N1   single    1.444  0.020  1.444
 NUW  C6   N2   aromatic  1.369  0.020  1.369
 NUW  C6   C5   aromatic  1.390  0.020  1.390
 NUW  N2   C7   single    1.451  0.020  1.451
 NUW  C4   C5   aromatic  1.382  0.020  1.382
 NUW  C7   C8   single    1.526  0.020  1.526
 NUW  C8   C9   single    1.529  0.020  1.529
 NUW  C8   C12  single    1.528  0.020  1.528
 NUW  C9   C10  single    1.523  0.020  1.523
 NUW  C10  N3   single    1.452  0.020  1.452
 NUW  C12  C11  single    1.524  0.020  1.524
 NUW  C11  N3   single    1.451  0.020  1.451
 NUW  N3   C13  single    1.351  0.020  1.351
 NUW  C14  C13  single    1.512  0.020  1.512
 NUW  C13  O2   double    1.226  0.020  1.226
 NUW  N1   H1   single    0.860  0.020  1.020
 NUW  C4   H2   single    0.930  0.020  1.080
 NUW  C5   H3   single    0.930  0.020  1.080
 NUW  C7   H4   single    0.970  0.020  1.090
 NUW  C7   H5   single    0.970  0.020  1.090
 NUW  C8   H6   single    0.970  0.020  1.090
 NUW  C10  H7   single    0.970  0.020  1.090
 NUW  C10  H8   single    0.970  0.020  1.090
 NUW  C17  H9   single    0.930  0.020  1.080
 NUW  C21  H10  single    0.970  0.020  1.090
 NUW  C21  H11  single    0.970  0.020  1.090
 NUW  C21  H12  single    0.970  0.020  1.090
 NUW  C24  H13  single    0.970  0.020  1.090
 NUW  C24  H14  single    0.970  0.020  1.090
 NUW  C24  H15  single    0.970  0.020  1.090
 NUW  C1   H16  single    0.970  0.020  1.090
 NUW  C1   H17  single    0.970  0.020  1.090
 NUW  C1   H18  single    0.970  0.020  1.090
 NUW  C19  H19  single    0.930  0.020  1.080
 NUW  O3   H20  single    0.850  0.020  0.980
 NUW  C25  H21  single    0.930  0.020  1.080
 NUW  C9   H22  single    0.970  0.020  1.090
 NUW  C9   H23  single    0.970  0.020  1.090
 NUW  C12  H24  single    0.970  0.020  1.090
 NUW  C12  H25  single    0.970  0.020  1.090
 NUW  C11  H26  single    0.970  0.020  1.090
 NUW  C11  H27  single    0.970  0.020  1.090
 NUW  C14  H28  single    0.970  0.020  1.090
 NUW  C14  H29  single    0.970  0.020  1.090
 NUW  C14  H30  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
 NUW  H1   N1   C1   117.45  3.000
 NUW  H1   N1   C2   119.68  3.000
 NUW  C1   N1   C2   122.08  3.000
 NUW  C11  N3   C13  124.93  3.000
 NUW  C13  N3   C10  121.11  3.000
 NUW  C11  N3   C10  112.92  3.000
 NUW  H2   C4   C3   120.36  3.000
 NUW  H2   C4   C5   117.68  3.000
 NUW  C3   C4   C5   121.94  3.000
 NUW  H3   C5   C6   122.54  3.000
 NUW  H3   C5   C4   120.53  3.000
 NUW  C6   C5   C4   116.93  3.000
 NUW  N2   C6   C16  105.49  3.000
 NUW  N2   C6   C5   132.39  3.000
 NUW  C16  C6   C5   122.12  3.000
 NUW  H5   C7   H4   106.64  3.000
 NUW  H5   C7   N2   108.77  3.000
 NUW  H4   C7   N2   107.93  3.000
 NUW  H5   C7   C8   109.57  3.000
 NUW  H4   C7   C8   110.59  3.000
 NUW  N2   C7   C8   113.11  3.000
 NUW  H6   C8   C12  107.96  3.000
 NUW  H6   C8   C9   107.74  3.000
 NUW  C12  C8   C9   110.46  3.000
 NUW  H6   C8   C7   109.04  3.000
 NUW  C12  C8   C7   112.15  3.000
 NUW  C9   C8   C7   109.37  3.000
 NUW  H8   C10  H7   107.53  3.000
 NUW  H8   C10  C9   111.09  3.000
 NUW  H7   C10  C9   109.73  3.000
 NUW  H8   C10  N3   109.64  3.000
 NUW  H7   C10  N3   108.46  3.000
 NUW  C9   C10  N3   110.31  3.000
 NUW  N2   C15  C18  123.61  3.000
 NUW  N2   C15  N4   112.89  3.000
 NUW  C18  C15  N4   123.49  3.000
 NUW  H9   C17  C16  120.59  3.000
 NUW  H9   C17  C3   120.94  3.000
 NUW  C16  C17  C3   118.47  3.000
 NUW  C19  C20  C22  118.35  3.000
 NUW  C19  C20  C21  121.09  3.000
 NUW  C22  C20  C21  120.56  3.000
 NUW  H12  C21  H11  107.04  3.000
 NUW  H12  C21  H10  107.03  3.000
 NUW  H11  C21  H10  107.41  3.000
 NUW  H12  C21  C20  110.70  3.000
 NUW  H11  C21  C20  112.17  3.000
 NUW  H10  C21  C20  112.20  3.000
 NUW  C23  C22  O3   116.46  3.000
 NUW  O3   C22  C20  122.05  3.000
 NUW  C23  C22  C20  121.48  3.000
 NUW  C3   C2   O1   121.26  3.000
 NUW  C3   C2   N1   116.72  3.000
 NUW  O1   C2   N1   122.02  3.000
 NUW  H18  C1   H17  108.35  3.000
 NUW  H18  C1   H16  108.39  3.000
 NUW  H17  C1   H16  108.29  3.000
 NUW  H18  C1   N1   108.37  3.000
 NUW  H17  C1   N1   111.11  3.000
 NUW  H16  C1   N1   112.21  3.000
 NUW  C2   C3   C17  117.41  3.000
 NUW  C2   C3   C4   122.25  3.000
 NUW  C17  C3   C4   120.32  3.000
 NUW  N4   C16  C17  130.01  3.000
 NUW  C17  C16  C6   120.19  3.000
 NUW  N4   C16  C6   109.80  3.000
 NUW  C16  N4   C15  105.42  3.000
 NUW  C25  C18  C19  118.85  3.000
 NUW  C19  C18  C15  119.11  3.000
 NUW  C25  C18  C15  122.01  3.000
 NUW  H19  C19  C18  119.55  3.000
 NUW  H19  C19  C20  118.96  3.000
 NUW  C18  C19  C20  121.49  3.000
 NUW  C25  C23  C24  121.31  3.000
 NUW  C25  C23  C22  118.32  3.000
 NUW  C24  C23  C22  120.37  3.000
 NUW  H21  C25  C23  118.44  3.000
 NUW  H21  C25  C18  120.05  3.000
 NUW  C23  C25  C18  121.50  3.000
 NUW  C15  N2   C7   128.68  3.000
 NUW  C7   N2   C6   123.92  3.000
 NUW  C15  N2   C6   106.40  3.000
 NUW  H23  C9   H22  107.14  3.000
 NUW  H23  C9   C10  109.38  3.000
 NUW  H22  C9   C10  109.11  3.000
 NUW  H23  C9   C8   110.21  3.000
 NUW  H22  C9   C8   109.78  3.000
 NUW  C10  C9   C8   111.12  3.000
 NUW  H25  C12  H24  106.83  3.000
 NUW  H25  C12  C11  109.53  3.000
 NUW  H24  C12  C11  108.39  3.000
 NUW  H25  C12  C8   110.01  3.000
 NUW  H24  C12  C8   110.99  3.000
 NUW  C11  C12  C8   110.99  3.000
 NUW  H27  C11  H26  106.65  3.000
 NUW  H27  C11  C12  109.46  3.000
 NUW  H26  C11  C12  110.60  3.000
 NUW  H27  C11  N3   108.35  3.000
 NUW  H26  C11  N3   110.86  3.000
 NUW  C12  C11  N3   110.81  3.000
 NUW  H30  C14  H29  108.41  3.000
 NUW  H30  C14  H28  107.39  3.000
 NUW  H29  C14  H28  108.23  3.000
 NUW  H30  C14  C13  112.08  3.000
 NUW  H29  C14  C13  108.93  3.000
 NUW  H28  C14  C13  111.67  3.000
 NUW  H20  O3   C22  111.41  3.000
 NUW  C14  C13  O2   120.53  3.000
 NUW  O2   C13  N3   122.11  3.000
 NUW  C14  C13  N3   117.36  3.000
 NUW  H15  C24  H14  107.74  3.000
 NUW  H15  C24  H13  107.71  3.000
 NUW  H14  C24  H13  107.03  3.000
 NUW  H15  C24  C23  110.73  3.000
 NUW  H14  C24  C23  111.77  3.000
 NUW  H13  C24  C23  111.65  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
 NUW  CONST_01  C16  C17  C3   C4      0.00   0.0  0
 NUW  CONST_02  C16  C6   C5   C4      0.00   0.0  0
 NUW  CONST_03  N2   C6   C5   C4    180.00   0.0  0
 NUW  CONST_04  N4   C16  C6   C5    180.00   0.0  0
 NUW  CONST_05  C17  C16  C6   C5      0.00   0.0  0
 NUW  CONST_06  C15  N2   C6   C5    180.00   0.0  0
 NUW  CONST_07  C17  C3   C4   C5      0.00   0.0  0
 NUW  CONST_08  C15  N4   C16  C6      0.00   0.0  0
 NUW  CONST_09  C3   C17  C16  C6      0.00   0.0  0
 NUW  CONST_10  N4   C15  N2   C6      0.00   0.0  0
 NUW  CONST_11  C18  C15  N2   C6    180.00   0.0  0
 NUW  CONST_12  C3   C4   C5   C6      0.00   0.0  0
 NUW  CONST_13  C17  C16  N4   C15   180.00   0.0  0
 NUW  CONST_14  C23  C25  C18  C15   180.00   0.0  0
 NUW  CONST_15  C20  C19  C18  C15   180.00   0.0  0
 NUW  CONST_16  C16  C6   N2   C15     0.00   0.0  0
 NUW  CONST_17  N2   C6   C16  C17   180.00   0.0  0
 NUW  CONST_18  C25  C23  C22  C20     0.00   0.0  0
 NUW  CONST_19  C25  C18  C19  C20     0.00   0.0  0
 NUW  CONST_20  C18  C25  C23  C22     0.00   0.0  0
 NUW  CONST_21  C18  C19  C20  C22     0.00   0.0  0
 NUW  CONST_22  N4   C16  C17  C3    180.00   0.0  0
 NUW  CONST_23  C18  C15  N4   C16   180.00   0.0  0
 NUW  CONST_24  N2   C15  N4   C16     0.00   0.0  0
 NUW  CONST_25  N2   C6   C16  N4      0.00   0.0  0
 NUW  CONST_28  C23  C25  C18  C19     0.00   0.0  0
 NUW  CONST_30  C23  C22  C20  C19     0.00   0.0  0
 NUW  CONST_32  C7   N2   C6   C5      0.00   0.0  0
 NUW  CONST_33  C2   C3   C4   C5    180.00   0.0  0
 NUW  CONST_34  N4   C15  N2   C7    180.00   0.0  0
 NUW  CONST_35  C18  C15  N2   C7      0.00   0.0  0
 NUW  CONST_36  C16  C6   N2   C7    180.00   0.0  0
 NUW  CONST_37  C24  C23  C22  C20   180.00   0.0  0
 NUW  CONST_38  C23  C22  C20  C21   180.00   0.0  0
 NUW  CONST_39  C18  C19  C20  C21   180.00   0.0  0
 NUW  CONST_40  C18  C25  C23  C24   180.00   0.0  0
 NUW  CONST_41  C16  C17  C3   C2    180.00   0.0  0
 NUW  CONST_42  O3   C22  C20  C19   180.00   0.0  0
 NUW  CONST_43  C25  C23  C22  O3    180.00   0.0  0
 NUW  CONST_44  H9   C17  C3   C4    180.00   0.0  0
 NUW  CONST_45  H2   C4   C5   C6    180.00   0.0  0
 NUW  CONST_46  H21  C25  C18  C15     0.00   0.0  0
 NUW  CONST_47  H19  C19  C18  C15     0.00   0.0  0
 NUW  CONST_48  H3   C5   C4   C3    180.00   0.0  0
 NUW  CONST_49  C14  C13  N3   C10   180.00   0.0  0
 NUW  CONST_50  O2   C13  N3   C10     0.00   0.0  0
 NUW  CONST_51  C14  C13  N3   C11     0.00   0.0  0
 NUW  CONST_52  O2   C13  N3   C11   180.00   0.0  0
 NUW  CONST_53  C3   C2   N1   C1    180.00   0.0  0
 NUW  CONST_54  H1   N1   C2   C3      0.00   0.0  0
 NUW  CONST_55  C1   N1   C2   O1      0.00   0.0  0
 NUW  Var_01    C8   C9   C10  N3     55.62  30.0  1
 NUW  Var_02    C8   C12  C11  N3    -54.96  30.0  1
 NUW  Var_03    C12  C11  N3   C10    59.40  30.0  1
 NUW  Var_04    C11  N3   C10  C9    -59.56  30.0  1
 NUW  Var_05    C8   C7   N2   C6     71.95  30.0  2
 NUW  Var_06    C17  C3   C2   N1   -158.23  30.0  2
 NUW  Var_07    H13  C24  C23  C22   -59.95  30.0  2
 NUW  Var_08    H10  C21  C20  C22   -60.52  30.0  2
 NUW  Var_09    H28  C14  C13  N3     63.01  30.0  3
 NUW  Var_10    H16  C1   N1   C2    -68.26  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
 NUW  chir_01  C8  C7  C9  C12  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
 NUW  plan-1  C15  0.020
 NUW  plan-1  C20  0.020
 NUW  plan-1  C21  0.020
 NUW  plan-1  C22  0.020
 NUW  plan-1  C18  0.020
 NUW  plan-1  C19  0.020
 NUW  plan-1  C23  0.020
 NUW  plan-1  C25  0.020
 NUW  plan-1  H19  0.020
 NUW  plan-1  H21  0.020
 NUW  plan-1  O3   0.020
 NUW  plan-1  C24  0.020
 NUW  plan-2  C4   0.020
 NUW  plan-2  C5   0.020
 NUW  plan-2  C6   0.020
 NUW  plan-2  C7   0.020
 NUW  plan-2  C15  0.020
 NUW  plan-2  C17  0.020
 NUW  plan-2  C2   0.020
 NUW  plan-2  C3   0.020
 NUW  plan-2  C16  0.020
 NUW  plan-2  N4   0.020
 NUW  plan-2  C18  0.020
 NUW  plan-2  N2   0.020
 NUW  plan-2  H2   0.020
 NUW  plan-2  H3   0.020
 NUW  plan-2  H9   0.020
 NUW  plan-3  N3   0.020
 NUW  plan-3  C10  0.020
 NUW  plan-3  C11  0.020
 NUW  plan-3  O2   0.020
 NUW  plan-3  C14  0.020
 NUW  plan-3  C13  0.020
 NUW  plan-4  N1   0.020
 NUW  plan-4  C2   0.020
 NUW  plan-4  C1   0.020
 NUW  plan-4  C3   0.020
 NUW  plan-4  H1   0.020
 NUW  plan-4  O1   0.020

