# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 18:11:38 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CCc2nc3cc(ccc3n2CCN4CCOCC4)c5c(C)onc5C)cc1
#
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
 53W  53W  5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole  ligand  66  34  .  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_53W
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
 53W  C1   C  CR5   0   0.247   6.6849   0.0546  -1.0713
 53W  C2   C  CR5   0  -0.183   5.7993  -0.5679  -0.1408
 53W  C4   C  CH3   0  -0.761   6.3111  -2.5321   1.4912
 53W  C8   C  CR56  0   0.333   1.7437   0.3704   0.5883
 53W  C9   C  CR56  0   0.153   2.1119  -0.9628   0.3600
 53W  C13  C  CH2   0  -0.284  -0.7541   2.2738  -0.2208
 53W  C10  C  CR16  0  -0.400   3.4430  -1.2855   0.1096
 53W  C11  C  CR5   0   0.449   0.0042  -0.9692   0.6888
 53W  C14  C  CH2   0  -0.324  -3.0129   2.9864   0.2382
 53W  C16  C  CH2   0  -0.190  -2.4427   5.5847  -0.6187
 53W  C21  C  CR16  0  -0.294  -4.6168  -0.8794  -0.1471
 53W  C22  C  CR16  0  -0.329  -5.9265  -1.2956   0.0079
 53W  C23  C  CR6   0   0.366  -6.2473  -2.6514  -0.0825
 53W  C24  C  CR16  0  -0.367  -5.2327  -3.5734  -0.3273
 53W  C25  C  CR16  0  -0.291  -3.9234  -3.1321  -0.4819
 53W  C26  C  CH3   0  -0.436  -7.9218  -4.3307  -0.0088
 53W  O2   O  O2    0  -0.472  -7.5476  -2.9708   0.0737
 53W  C20  C  CR6   0   0.115  -3.5886  -1.7869  -0.3986
 53W  C19  C  CH2   0  -0.530  -2.1642  -1.3301  -0.5327
 53W  C18  C  CH2   0  -0.553  -1.4104  -1.4180   0.8057
 53W  N2   N  NR5   0  -0.544   0.3888   0.3390   0.8001
 53W  N3   N  NT    0  -0.426  -1.6297   3.3919   0.0531
 53W  C17  C  CH2   0  -0.305  -1.5536   4.4108  -0.9802
 53W  O1   O  O2    0  -0.484  -3.7820   5.1827  -0.4320
 53W  C15  C  CH2   0  -0.181  -3.8732   4.1921   0.5662
 53W  C7   C  CR16  0  -0.291   2.6692   1.4068   0.5840
 53W  C6   C  CR16  0  -0.330   3.9872   1.0662   0.3439
 53W  N1   N  N     0  -0.479   1.0041  -1.7696   0.4286
 53W  C5   C  CR6   0   0.027   4.3863  -0.2645   0.1057
 53W  C3   C  CR5   0   0.417   6.5727  -1.5249   0.4385
 53W  O    O  O     0  -0.347   7.7974  -1.4825  -0.0925
 53W  N    N  N     0  -0.184   7.8613  -0.4981  -1.0367
 53W  C    C  CH3   0  -0.748   6.3897   1.1747  -2.0032
 53W  H4   H  HCH3  0   0.271   6.2232  -3.5341   1.0678
 53W  H5   H  HCH3  0   0.272   7.1143  -2.5511   2.2278
 53W  H3   H  HCH3  0   0.263   5.3790  -2.3038   2.0033
 53W  H9   H  HCH2  0   0.277   0.0811   2.1495   1.7607
 53W  H10  H  HCH2  0   0.270  -1.3455   1.1639   1.5551
 53W  H11  H  HCH2  0   0.256   0.1798   2.6598  -0.6364
 53W  H12  H  HCH2  0   0.217  -1.1758   1.5961  -0.9803
 53W  H8   H  HCR6  0   0.253   3.7299  -2.3095  -0.0957
 53W  H14  H  HCH2  0   0.203  -3.4085   2.4861  -0.6636
 53W  H13  H  HCH2  0   0.243  -3.0962   2.2763   1.0648
 53W  H17  H  HCH2  0   0.202  -2.0556   6.0669   0.2903
 53W  H18  H  HCH2  0   0.239  -2.4306   6.3227  -1.4217
 53W  H25  H  HCR6  0   0.245  -4.3947   0.1797  -0.0776
 53W  H26  H  HCR6  0   0.260  -6.7112  -0.5727   0.1946
 53W  H27  H  HCR6  0   0.276  -5.4360  -4.6329  -0.4056
 53W  H28  H  HCR6  0   0.251  -3.1486  -3.8655  -0.6754
 53W  H30  H  HCH3  0   0.259  -9.0002  -4.3643   0.1261
 53W  H29  H  HCH3  0   0.227  -7.6760  -4.7651  -0.9815
 53W  H31  H  HCH3  0   0.227  -7.4524  -4.9331   0.7737
 53W  H23  H  HCH2  0   0.262  -1.6388  -1.9391  -1.2714
 53W  H24  H  HCH2  0   0.254  -2.1414  -0.3037  -0.9064
 53W  H22  H  HCH2  0   0.281  -1.4034  -2.4545   1.1444
 53W  H21  H  HCH2  0   0.270  -1.9403  -0.8424   1.5677
 53W  H20  H  HCH2  0   0.202  -1.8482   4.0175  -1.9680
 53W  H19  H  HCH2  0   0.247  -0.5230   4.7625  -1.0660
 53W  H15  H  HCH2  0   0.239  -4.9197   3.8925   0.6374
 53W  H16  H  HCH2  0   0.203  -3.5699   4.5976   1.5416
 53W  H7   H  HCR6  0   0.270   2.3872   2.4359   0.7652
 53W  H6   H  HCR6  0   0.251   4.7364   1.8472   0.3531
 53W  H    H  HCH3  0   0.260   6.2995   2.1178  -1.4638
 53W  H1   H  HCH3  0   0.264   7.1787   1.2839  -2.7446
 53W  H2   H  HCH3  0   0.257   5.4452   1.0069  -2.5198
 53W  C12  C  CH2   0  -0.342  -0.4381   1.4986   1.0557

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
 53W  C    C1   single    1.487  0.020  1.487
 53W  N    C1   aromatic  1.300  0.020  1.300
 53W  N    O    aromatic  1.366  0.020  1.366
 53W  C1   C2   aromatic  1.427  0.020  1.427
 53W  C21  C22  aromatic  1.383  0.020  1.383
 53W  C21  C20  aromatic  1.394  0.020  1.394
 53W  O    C3   aromatic  1.335  0.020  1.335
 53W  C22  C23  aromatic  1.396  0.020  1.396
 53W  C10  C9   aromatic  1.392  0.020  1.392
 53W  C10  C5   aromatic  1.390  0.020  1.390
 53W  C19  C20  single    1.502  0.020  1.502
 53W  C19  C18  single    1.539  0.020  1.539
 53W  C2   C3   aromatic  1.360  0.020  1.360
 53W  C2   C5   single    1.466  0.020  1.466
 53W  N1   C9   aromatic  1.372  0.020  1.372
 53W  N1   C11  aromatic  1.307  0.020  1.307
 53W  C20  C25  aromatic  1.389  0.020  1.389
 53W  C3   C4   single    1.480  0.020  1.480
 53W  C9   C8   aromatic  1.402  0.020  1.402
 53W  C5   C6   aromatic  1.410  0.020  1.410
 53W  C23  O2   single    1.348  0.020  1.348
 53W  C23  C24  aromatic  1.393  0.020  1.393
 53W  C18  C11  single    1.489  0.020  1.489
 53W  O2   C26  single    1.413  0.020  1.413
 53W  C11  N2   aromatic  1.368  0.020  1.368
 53W  C25  C24  aromatic  1.390  0.020  1.390
 53W  C8   N2   aromatic  1.372  0.020  1.372
 53W  C8   C7   aromatic  1.390  0.020  1.390
 53W  C6   C7   aromatic  1.382  0.020  1.382
 53W  N2   C12  single    1.447  0.020  1.447
 53W  C12  C13  single    1.527  0.020  1.527
 53W  C13  N3   single    1.446  0.020  1.446
 53W  C16  O1   single    1.411  0.020  1.411
 53W  C16  C17  single    1.516  0.020  1.516
 53W  C15  O1   single    1.409  0.020  1.409
 53W  C15  C14  single    1.517  0.020  1.517
 53W  N3   C17  single    1.453  0.020  1.453
 53W  N3   C14  single    1.453  0.020  1.453
 53W  C4   H4   single    0.970  0.020  1.090
 53W  C4   H5   single    0.970  0.020  1.090
 53W  C4   H3   single    0.970  0.020  1.090
 53W  C12  H9   single    0.970  0.020  1.090
 53W  C12  H10  single    0.970  0.020  1.090
 53W  C13  H11  single    0.970  0.020  1.090
 53W  C13  H12  single    0.970  0.020  1.090
 53W  C10  H8   single    0.930  0.020  1.080
 53W  C14  H14  single    0.970  0.020  1.090
 53W  C14  H13  single    0.970  0.020  1.090
 53W  C16  H17  single    0.970  0.020  1.090
 53W  C16  H18  single    0.970  0.020  1.090
 53W  C21  H25  single    0.930  0.020  1.080
 53W  C22  H26  single    0.930  0.020  1.080
 53W  C24  H27  single    0.930  0.020  1.080
 53W  C25  H28  single    0.930  0.020  1.080
 53W  C26  H30  single    0.970  0.020  1.090
 53W  C26  H29  single    0.970  0.020  1.090
 53W  C26  H31  single    0.970  0.020  1.090
 53W  C19  H23  single    0.970  0.020  1.090
 53W  C19  H24  single    0.970  0.020  1.090
 53W  C18  H22  single    0.970  0.020  1.090
 53W  C18  H21  single    0.970  0.020  1.090
 53W  C17  H20  single    0.970  0.020  1.090
 53W  C17  H19  single    0.970  0.020  1.090
 53W  C15  H15  single    0.970  0.020  1.090
 53W  C15  H16  single    0.970  0.020  1.090
 53W  C7   H7   single    0.930  0.020  1.080
 53W  C6   H6   single    0.930  0.020  1.080
 53W  C    H    single    0.970  0.020  1.090
 53W  C    H1   single    0.970  0.020  1.090
 53W  C    H2   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
 53W  C    C1   N    121.10  3.000
 53W  N    C1   C2   111.01  3.000
 53W  C    C1   C2   127.88  3.000
 53W  C3   C2   C5   128.47  3.000
 53W  C5   C2   C1   128.11  3.000
 53W  C3   C2   C1   103.40  3.000
 53W  H3   C4   H5   108.48  3.000
 53W  H3   C4   H4   107.84  3.000
 53W  H5   C4   H4   107.79  3.000
 53W  H3   C4   C3   110.08  3.000
 53W  H5   C4   C3   111.24  3.000
 53W  H4   C4   C3   111.29  3.000
 53W  C7   C8   N2   132.49  3.000
 53W  C7   C8   C9   122.27  3.000
 53W  N2   C8   C9   105.24  3.000
 53W  N1   C9   C10  130.13  3.000
 53W  N1   C9   C8   109.82  3.000
 53W  C10  C9   C8   120.06  3.000
 53W  H12  C13  H11  106.39  3.000
 53W  H12  C13  N3   111.99  3.000
 53W  H11  C13  N3   108.45  3.000
 53W  H12  C13  C12  110.07  3.000
 53W  H11  C13  C12  108.69  3.000
 53W  N3   C13  C12  111.07  3.000
 53W  H8   C10  C5   120.95  3.000
 53W  H8   C10  C9   120.43  3.000
 53W  C5   C10  C9   118.62  3.000
 53W  N1   C11  N2   112.76  3.000
 53W  N2   C11  C18  123.30  3.000
 53W  N1   C11  C18  123.92  3.000
 53W  H13  C14  H14  107.21  3.000
 53W  H13  C14  C15  108.04  3.000
 53W  H14  C14  C15  109.48  3.000
 53W  H13  C14  N3   110.50  3.000
 53W  H14  C14  N3   111.30  3.000
 53W  C15  C14  N3   110.21  3.000
 53W  H18  C16  H17  107.94  3.000
 53W  H18  C16  O1   107.50  3.000
 53W  H17  C16  O1   110.47  3.000
 53W  H18  C16  C17  109.99  3.000
 53W  H17  C16  C17  109.29  3.000
 53W  O1   C16  C17  111.57  3.000
 53W  H25  C21  C20  119.75  3.000
 53W  H25  C21  C22  118.74  3.000
 53W  C20  C21  C22  121.51  3.000
 53W  H26  C22  C23  119.52  3.000
 53W  H26  C22  C21  120.30  3.000
 53W  C23  C22  C21  120.17  3.000
 53W  O2   C23  C24  124.49  3.000
 53W  C24  C23  C22  119.14  3.000
 53W  O2   C23  C22  116.37  3.000
 53W  H27  C24  C25  118.68  3.000
 53W  H27  C24  C23  121.62  3.000
 53W  C25  C24  C23  119.70  3.000
 53W  H28  C25  C20  119.58  3.000
 53W  H28  C25  C24  118.56  3.000
 53W  C20  C25  C24  121.86  3.000
 53W  H31  C26  H29  108.74  3.000
 53W  H31  C26  H30  108.66  3.000
 53W  H29  C26  H30  108.73  3.000
 53W  H31  C26  O2   112.01  3.000
 53W  H29  C26  O2   112.02  3.000
 53W  H30  C26  O2   106.57  3.000
 53W  C26  O2   C23  118.48  3.000
 53W  C19  C20  C25  121.19  3.000
 53W  C25  C20  C21  117.61  3.000
 53W  C19  C20  C21  121.17  3.000
 53W  H24  C19  H23  106.41  3.000
 53W  H24  C19  C18  109.94  3.000
 53W  H23  C19  C18  108.71  3.000
 53W  H24  C19  C20  109.64  3.000
 53W  H23  C19  C20  110.31  3.000
 53W  C18  C19  C20  111.69  3.000
 53W  H21  C18  H22  106.70  3.000
 53W  H21  C18  C19  109.82  3.000
 53W  H22  C18  C19  109.13  3.000
 53W  H21  C18  C11  110.92  3.000
 53W  H22  C18  C11  107.75  3.000
 53W  C19  C18  C11  112.33  3.000
 53W  C11  N2   C12  128.32  3.000
 53W  C12  N2   C8   124.99  3.000
 53W  C11  N2   C8   106.67  3.000
 53W  C17  N3   C14  109.64  3.000
 53W  C14  N3   C13  112.62  3.000
 53W  C17  N3   C13  112.07  3.000
 53W  H19  C17  H20  107.24  3.000
 53W  H19  C17  N3   109.33  3.000
 53W  H20  C17  N3   111.88  3.000
 53W  H19  C17  C16  108.82  3.000
 53W  H20  C17  C16  109.44  3.000
 53W  N3   C17  C16  110.04  3.000
 53W  C15  O1   C16  110.82  3.000
 53W  H16  C15  H15  107.95  3.000
 53W  H16  C15  O1   110.57  3.000
 53W  H15  C15  O1   107.53  3.000
 53W  H16  C15  C14  109.19  3.000
 53W  H15  C15  C14  109.87  3.000
 53W  O1   C15  C14  111.65  3.000
 53W  H7   C7   C6   120.79  3.000
 53W  H7   C7   C8   122.35  3.000
 53W  C6   C7   C8   116.86  3.000
 53W  H6   C6   C5   119.13  3.000
 53W  H6   C6   C7   118.73  3.000
 53W  C5   C6   C7   122.14  3.000
 53W  C11  N1   C9   105.51  3.000
 53W  C6   C5   C10  120.06  3.000
 53W  C6   C5   C2   119.78  3.000
 53W  C10  C5   C2   120.16  3.000
 53W  O    C3   C4   117.80  3.000
 53W  C4   C3   C2   132.94  3.000
 53W  O    C3   C2   109.26  3.000
 53W  N    O    C3   109.92  3.000
 53W  O    N    C1   106.41  3.000
 53W  H2   C    H1   108.72  3.000
 53W  H2   C    H    107.23  3.000
 53W  H1   C    H    108.07  3.000
 53W  H2   C    C1   110.69  3.000
 53W  H1   C    C1   111.02  3.000
 53W  H    C    C1   110.98  3.000
 53W  H10  C12  H9   106.49  3.000
 53W  H10  C12  N2   108.12  3.000
 53W  H9   C12  N2   108.68  3.000
 53W  H10  C12  C13  111.55  3.000
 53W  H9   C12  C13  109.63  3.000
 53W  N2   C12  C13  112.18  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
 53W  CONST_01  C3   O    N    C1      0.00   0.0  0
 53W  CONST_02  O    C3   C2   C1      0.00   0.0  0
 53W  CONST_05  O    N    C1   C2      0.00   0.0  0
 53W  CONST_06  N    O    C3   C2      0.00   0.0  0
 53W  CONST_07  C9   C10  C5   C2    180.00   0.0  0
 53W  CONST_08  C7   C6   C5   C2    180.00   0.0  0
 53W  CONST_09  C5   C10  C9   C8      0.00   0.0  0
 53W  CONST_10  C11  N1   C9   C8      0.00   0.0  0
 53W  CONST_11  N1   C11  N2   C8      0.00   0.0  0
 53W  CONST_12  C5   C6   C7   C8      0.00   0.0  0
 53W  CONST_13  C6   C5   C10  C9      0.00   0.0  0
 53W  CONST_14  N2   C11  N1   C9      0.00   0.0  0
 53W  CONST_15  C11  N2   C8   C9      0.00   0.0  0
 53W  CONST_16  C6   C7   C8   C9      0.00   0.0  0
 53W  CONST_17  C11  N1   C9   C10   180.00   0.0  0
 53W  CONST_18  N2   C8   C9   C10   180.00   0.0  0
 53W  CONST_19  C7   C8   C9   C10     0.00   0.0  0
 53W  CONST_21  C7   C6   C5   C10     0.00   0.0  0
 53W  CONST_22  C7   C8   N2   C11   180.00   0.0  0
 53W  CONST_23  C24  C23  C22  C21     0.00   0.0  0
 53W  CONST_24  C24  C25  C20  C21     0.00   0.0  0
 53W  CONST_25  C25  C20  C21  C22     0.00   0.0  0
 53W  CONST_26  C25  C24  C23  C22     0.00   0.0  0
 53W  CONST_27  C20  C21  C22  C23     0.00   0.0  0
 53W  CONST_28  C20  C25  C24  C23     0.00   0.0  0
 53W  CONST_29  N1   C9   C8   N2      0.00   0.0  0
 53W  CONST_30  C6   C7   C8   N2    180.00   0.0  0
 53W  CONST_31  N1   C9   C8   C7    180.00   0.0  0
 53W  CONST_33  C5   C10  C9   N1    180.00   0.0  0
 53W  CONST_34  N    C1   C2   C5    180.00   0.0  0
 53W  CONST_35  O    C3   C2   C5    180.00   0.0  0
 53W  CONST_36  N    C1   C2   C3      0.00   0.0  0
 53W  CONST_37  C4   C3   C2   C1    180.00   0.0  0
 53W  CONST_38  N    O    C3   C4    180.00   0.0  0
 53W  CONST_39  C5   C2   C3   C4      0.00   0.0  0
 53W  CONST_40  C18  C11  N2   C8    180.00   0.0  0
 53W  CONST_41  C18  C11  N1   C9    180.00   0.0  0
 53W  CONST_42  C12  N2   C8   C9    180.00   0.0  0
 53W  CONST_43  N1   C11  N2   C12   180.00   0.0  0
 53W  CONST_44  C7   C8   N2   C12     0.00   0.0  0
 53W  CONST_45  O2   C23  C22  C21   180.00   0.0  0
 53W  CONST_46  C19  C20  C21  C22   180.00   0.0  0
 53W  CONST_47  C19  C20  C25  C24   180.00   0.0  0
 53W  CONST_48  O2   C23  C24  C25   180.00   0.0  0
 53W  CONST_49  C    C1   C2   C5      0.00   0.0  0
 53W  CONST_50  C    C1   C2   C3    180.00   0.0  0
 53W  CONST_51  C    C1   N    O     180.00   0.0  0
 53W  CONST_52  H8   C10  C5   C2      0.00   0.0  0
 53W  CONST_53  H6   C6   C5   C2      0.00   0.0  0
 53W  CONST_54  H7   C7   C8   C9    180.00   0.0  0
 53W  CONST_55  H28  C25  C20  C21   180.00   0.0  0
 53W  CONST_56  H27  C24  C23  C22   180.00   0.0  0
 53W  CONST_57  H25  C21  C22  C23   180.00   0.0  0
 53W  CONST_58  H26  C22  C23  C24   180.00   0.0  0
 53W  Var_01    C16  C17  N3   C14    56.56  30.0  1
 53W  Var_02    O1   C16  C17  N3    -57.49  30.0  1
 53W  Var_03    O1   C15  C14  N3     56.98  30.0  1
 53W  Var_04    C15  C14  N3   C17   -56.34  30.0  1
 53W  Var_05    H15  C15  O1   C16  -177.71  30.0  1
 53W  Var_06    C13  C12  N2   C8     78.38  30.0  2
 53W  Var_07    C17  N3   C13  C12   158.53  30.0  3
 53W  Var_08    C20  C19  C18  C11   179.96  30.0  1
 53W  Var_09    C18  C19  C20  C21    93.63  30.0  2
 53W  Var_10    N1   C11  C18  C19   -91.84  30.0  2
 53W  Var_11    N3   C13  C12  N2    177.43  30.0  3
 53W  Var_12    H    C    C1   C2     72.93  30.0  2
 53W  Var_13    H4   C4   C3   C2    105.97  30.0  2
 53W  Var_14    H30  C26  O2   C23  -179.03  30.0  3

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
 53W  plan-1  C1   0.020
 53W  plan-1  C2   0.020
 53W  plan-1  C4   0.020
 53W  plan-1  C5   0.020
 53W  plan-1  C3   0.020
 53W  plan-1  O    0.020
 53W  plan-1  N    0.020
 53W  plan-1  C    0.020
 53W  plan-2  C21  0.020
 53W  plan-2  C22  0.020
 53W  plan-2  C23  0.020
 53W  plan-2  C24  0.020
 53W  plan-2  C25  0.020
 53W  plan-2  O2   0.020
 53W  plan-2  C20  0.020
 53W  plan-2  C19  0.020
 53W  plan-2  H25  0.020
 53W  plan-2  H26  0.020
 53W  plan-2  H27  0.020
 53W  plan-2  H28  0.020
 53W  plan-3  C2   0.020
 53W  plan-3  C8   0.020
 53W  plan-3  C9   0.020
 53W  plan-3  C10  0.020
 53W  plan-3  C11  0.020
 53W  plan-3  C18  0.020
 53W  plan-3  N2   0.020
 53W  plan-3  C7   0.020
 53W  plan-3  C6   0.020
 53W  plan-3  N1   0.020
 53W  plan-3  C5   0.020
 53W  plan-3  H8   0.020
 53W  plan-3  H7   0.020
 53W  plan-3  H6   0.020
 53W  plan-3  C12  0.020

