# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 15:41:19 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: {(3R)-5-methyl-3-[(morpholin-4-yl)methyl]-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl}(naphthalen-1-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1n2[C@@H](COc3cccc(c23)c1C(=O)c4cccc5ccccc45)CN6CCOCC6
#
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
 WI5  WI5  {(3R)-5-methyl-3-[(morpholin-4-yl)methyl]-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl}(naphthalen-1-yl)methanone  ligand  58  32  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WI5
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
 WI5  C1   C  CR16  0  -0.249   5.3741   1.7748   1.5768
 WI5  C10  C  CR16  0  -0.411   1.0805  -2.0591   0.8839
 WI5  C11  C  CR16  0  -0.253   0.4137  -3.1486   1.4147
 WI5  C12  C  CR16  0  -0.401  -0.9489  -3.3970   1.1771
 WI5  C13  C  CR66  0   0.378  -1.6696  -2.5138   0.3993
 WI5  C14  C  C     0  -0.195  -3.6334  -1.4703  -0.2267
 WI5  C15  C  CR16  0  -0.137  -2.9497  -0.6280  -1.3131
 WI5  C16  C  CH2   0  -0.316  -3.7914   0.6342  -1.5367
 WI5  C17  C  CH2   0  -0.302  -5.4247   2.1146  -0.5901
 WI5  C18  C  CH2   0  -0.188  -5.9595   2.6698   0.7150
 WI5  C19  C  CH2   0  -0.179  -3.8382   2.6165   1.6542
 WI5  C2   C  CR16  0  -0.259   6.5425   0.9885   1.5276
 WI5  C20  C  CH2   0  -0.326  -3.2531   2.0495   0.3742
 WI5  C21  C  CR6   0  -0.081   3.1439  -0.1385  -0.7478
 WI5  C22  C  CR16  0  -0.274   3.2072  -1.2966  -1.4835
 WI5  C23  C  CR16  0  -0.244   4.3777  -2.0749  -1.5232
 WI5  C24  C  CR16  0  -0.317   5.4732  -1.6912  -0.8028
 WI5  C25  C  CR66  0   0.105   5.4446  -0.5183  -0.0132
 WI5  C26  C  CR66  0   0.102   4.2700   0.2830   0.0184
 WI5  C27  C  CR16  0  -0.328   4.2691   1.4348   0.8440
 WI5  C3   C  CR16  0  -0.307   6.5726  -0.1351   0.7503
 WI5  C4   C  C     0   0.302   1.9069   0.6914  -0.8698
 WI5  C5   C  CR5   0  -0.186   0.6324   0.0093  -0.7129
 WI5  C6   C  CR5   0   0.371  -0.5637   0.3972  -1.3176
 WI5  C7   C  CH3   0  -0.764  -0.7710   1.4695  -2.3262
 WI5  C8   C  C     0   0.245  -1.0006  -1.4064  -0.1018
 WI5  C9   C  CR56  0   0.096   0.3614  -1.1700   0.0702
 WI5  N1   N  N     0  -0.581  -1.5496  -0.4475  -0.9155
 WI5  N2   N  NT    0  -0.425  -4.2626   1.2827  -0.3324
 WI5  O1   O  O     0  -0.417   1.9963   1.8805  -1.1365
 WI5  O2   O  O     0  -0.480  -2.9701  -2.6908   0.0804
 WI5  O3   O  O2    0  -0.485  -4.9765   3.4091   1.4049
 WI5  H1   H  HCR6  0   0.261   5.3502   2.6574   2.2025
 WI5  H2   H  HCR6  0   0.244   2.1329  -1.9200   1.0861
 WI5  H3   H  HCR6  0   0.253   0.9610  -3.8470   2.0346
 WI5  H4   H  HCR6  0   0.261  -1.4268  -4.2749   1.5920
 WI5  H5   H  H     0   0.251  -3.7347  -0.8757   0.6834
 WI5  H6   H  H     0   0.268  -4.6312  -1.7339  -0.5723
 WI5  H7   H  HCR6  0   0.294  -2.9535  -1.1817  -2.2572
 WI5  H8   H  HCH2  0   0.249  -3.2862   1.3269  -2.2201
 WI5  H9   H  HCH2  0   0.269  -4.6700   0.2797  -2.0811
 WI5  H11  H  HCH2  0   0.201  -5.1947   2.9433  -1.2813
 WI5  H12  H  HCH2  0   0.237  -6.7997   3.3390   0.5240
 WI5  H13  H  HCH2  0   0.201  -6.3207   1.8385   1.3366
 WI5  H14  H  HCH2  0   0.202  -4.0864   1.7890   2.3344
 WI5  H15  H  HCH2  0   0.238  -3.1013   3.2491   2.1514
 WI5  H16  H  HCR6  0   0.260   7.4083   1.2734   2.1109
 WI5  H17  H  HCH2  0   0.210  -2.8584   2.8723  -0.2453
 WI5  H18  H  HCH2  0   0.249  -2.4102   1.4126   0.6473
 WI5  H19  H  HCR6  0   0.269   2.3446  -1.6134  -2.0567
 WI5  H20  H  HCR6  0   0.264   4.4021  -2.9737  -2.1245
 WI5  H21  H  HCR6  0   0.261   6.3788  -2.2855  -0.8230
 WI5  H22  H  HCR6  0   0.252   3.3875   2.0556   0.9053
 WI5  H23  H  HCR6  0   0.258   7.4616  -0.7529   0.7116
 WI5  H24  H  HCH3  0   0.261  -1.3786   1.1151  -3.1583
 WI5  H25  H  HCH3  0   0.266  -1.2666   2.3432  -1.9011
 WI5  H26  H  HCH3  0   0.281   0.1811   1.8020  -2.7260
 WI5  H10  H  HCH2  0   0.245  -6.2048   1.5121  -1.0618

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
 WI5  C18  O3   single    1.410  0.020  1.410
 WI5  C18  C17  single    1.516  0.020  1.516
 WI5  C14  O2   single    1.423  0.020  1.423
 WI5  C14  C15  single    1.535  0.020  1.535
 WI5  O2   C13  single    1.351  0.020  1.351
 WI5  O3   C19  single    1.409  0.020  1.409
 WI5  C17  N2   single    1.452  0.020  1.452
 WI5  C19  C20  single    1.517  0.020  1.517
 WI5  C15  C16  single    1.533  0.020  1.533
 WI5  C15  N1   single    1.467  0.020  1.467
 WI5  N2   C20  single    1.451  0.020  1.451
 WI5  N2   C16  single    1.447  0.020  1.447
 WI5  C13  C12  aromatic  1.380  0.020  1.380
 WI5  C13  C8   aromatic  1.387  0.020  1.387
 WI5  C12  C11  aromatic  1.405  0.020  1.405
 WI5  C8   N1   aromatic  1.372  0.020  1.372
 WI5  C8   C9   aromatic  1.393  0.020  1.393
 WI5  N1   C6   aromatic  1.359  0.020  1.359
 WI5  C11  C10  aromatic  1.383  0.020  1.383
 WI5  C6   C7   single    1.487  0.020  1.487
 WI5  C6   C5   aromatic  1.395  0.020  1.395
 WI5  C9   C10  aromatic  1.404  0.020  1.404
 WI5  C9   C5   aromatic  1.441  0.020  1.441
 WI5  C5   C4   single    1.454  0.020  1.454
 WI5  C22  C23  aromatic  1.406  0.020  1.406
 WI5  C22  C21  aromatic  1.374  0.020  1.374
 WI5  C23  C24  aromatic  1.366  0.020  1.366
 WI5  C4   C21  single    1.495  0.020  1.495
 WI5  C4   O1   double    1.222  0.020  1.222
 WI5  C21  C26  aromatic  1.426  0.020  1.426
 WI5  C24  C25  aromatic  1.414  0.020  1.414
 WI5  C26  C25  aromatic  1.422  0.020  1.422
 WI5  C26  C27  aromatic  1.417  0.020  1.417
 WI5  C25  C3   aromatic  1.415  0.020  1.415
 WI5  C27  C1   aromatic  1.369  0.020  1.369
 WI5  C3   C2   aromatic  1.367  0.020  1.367
 WI5  C1   C2   aromatic  1.409  0.020  1.409
 WI5  C1   H1   single    0.930  0.020  1.080
 WI5  C10  H2   single    0.930  0.020  1.080
 WI5  C11  H3   single    0.930  0.020  1.080
 WI5  C12  H4   single    0.930  0.020  1.080
 WI5  C14  H5   single    0.970  0.020  1.090
 WI5  C14  H6   single    0.970  0.020  1.090
 WI5  C15  H7   single    0.970  0.020  1.090
 WI5  C16  H8   single    0.970  0.020  1.090
 WI5  C16  H9   single    0.970  0.020  1.090
 WI5  C17  H10  single    0.970  0.020  1.090
 WI5  C17  H11  single    0.970  0.020  1.090
 WI5  C18  H12  single    0.970  0.020  1.090
 WI5  C18  H13  single    0.970  0.020  1.090
 WI5  C19  H14  single    0.970  0.020  1.090
 WI5  C19  H15  single    0.970  0.020  1.090
 WI5  C2   H16  single    0.930  0.020  1.080
 WI5  C20  H17  single    0.970  0.020  1.090
 WI5  C20  H18  single    0.970  0.020  1.090
 WI5  C22  H19  single    0.930  0.020  1.080
 WI5  C23  H20  single    0.930  0.020  1.080
 WI5  C24  H21  single    0.930  0.020  1.080
 WI5  C27  H22  single    0.930  0.020  1.080
 WI5  C3   H23  single    0.930  0.020  1.080
 WI5  C7   H24  single    0.970  0.020  1.090
 WI5  C7   H25  single    0.970  0.020  1.090
 WI5  C7   H26  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
 WI5  H1   C1   C27  119.63  3.000
 WI5  H1   C1   C2   119.57  3.000
 WI5  C27  C1   C2   120.80  3.000
 WI5  H2   C10  C9   121.73  3.000
 WI5  H2   C10  C11  119.94  3.000
 WI5  C9   C10  C11  118.33  3.000
 WI5  H3   C11  C12  118.24  3.000
 WI5  H3   C11  C10  118.96  3.000
 WI5  C12  C11  C10  122.80  3.000
 WI5  H4   C12  C13  120.31  3.000
 WI5  H4   C12  C11  120.44  3.000
 WI5  C13  C12  C11  119.25  3.000
 WI5  O2   C13  C8   118.92  3.000
 WI5  C8   C13  C12  117.56  3.000
 WI5  O2   C13  C12  123.51  3.000
 WI5  H6   C14  H5   108.15  3.000
 WI5  H6   C14  O2   106.75  3.000
 WI5  H5   C14  O2   109.30  3.000
 WI5  H6   C14  C15  108.45  3.000
 WI5  H5   C14  C15  109.42  3.000
 WI5  O2   C14  C15  114.57  3.000
 WI5  H7   C15  N1   107.42  3.000
 WI5  H7   C15  C16  106.79  3.000
 WI5  N1   C15  C16  117.53  3.000
 WI5  H7   C15  C14  109.35  3.000
 WI5  N1   C15  C14  107.50  3.000
 WI5  C16  C15  C14  108.08  3.000
 WI5  H9   C16  H8   105.36  3.000
 WI5  H9   C16  N2   107.35  3.000
 WI5  H8   C16  N2   112.69  3.000
 WI5  H9   C16  C15  104.30  3.000
 WI5  H8   C16  C15  110.97  3.000
 WI5  N2   C16  C15  115.24  3.000
 WI5  H11  C17  H10  107.01  3.000
 WI5  H11  C17  N2   112.00  3.000
 WI5  H10  C17  N2   109.39  3.000
 WI5  H11  C17  C18  109.74  3.000
 WI5  H10  C17  C18  108.76  3.000
 WI5  N2   C17  C18  109.84  3.000
 WI5  H13  C18  H12  108.06  3.000
 WI5  H13  C18  O3   110.42  3.000
 WI5  H12  C18  O3   107.51  3.000
 WI5  H13  C18  C17  109.02  3.000
 WI5  H12  C18  C17  110.23  3.000
 WI5  O3   C18  C17  111.55  3.000
 WI5  H15  C19  H14  107.88  3.000
 WI5  H15  C19  O3   107.46  3.000
 WI5  H14  C19  O3   110.51  3.000
 WI5  H15  C19  C20  109.92  3.000
 WI5  H14  C19  C20  109.13  3.000
 WI5  O3   C19  C20  111.86  3.000
 WI5  H16  C2   C3   120.36  3.000
 WI5  H16  C2   C1   119.85  3.000
 WI5  C3   C2   C1   119.79  3.000
 WI5  H18  C20  H17  107.43  3.000
 WI5  H18  C20  N2   110.53  3.000
 WI5  H17  C20  N2   111.69  3.000
 WI5  H18  C20  C19  107.75  3.000
 WI5  H17  C20  C19  109.45  3.000
 WI5  N2   C20  C19  109.87  3.000
 WI5  C4   C21  C26  122.24  3.000
 WI5  C26  C21  C22  120.05  3.000
 WI5  C4   C21  C22  117.55  3.000
 WI5  H19  C22  C23  119.09  3.000
 WI5  H19  C22  C21  119.56  3.000
 WI5  C23  C22  C21  121.34  3.000
 WI5  H20  C23  C24  120.56  3.000
 WI5  H20  C23  C22  119.63  3.000
 WI5  C24  C23  C22  119.82  3.000
 WI5  H21  C24  C25  118.83  3.000
 WI5  H21  C24  C23  120.43  3.000
 WI5  C25  C24  C23  120.74  3.000
 WI5  C3   C25  C26  119.59  3.000
 WI5  C3   C25  C24  120.65  3.000
 WI5  C26  C25  C24  119.76  3.000
 WI5  C27  C26  C25  118.12  3.000
 WI5  C27  C26  C21  123.56  3.000
 WI5  C25  C26  C21  118.28  3.000
 WI5  H22  C27  C26  120.05  3.000
 WI5  H22  C27  C1   119.07  3.000
 WI5  C26  C27  C1   120.88  3.000
 WI5  H23  C3   C25  118.71  3.000
 WI5  H23  C3   C2   120.48  3.000
 WI5  C25  C3   C2   120.80  3.000
 WI5  O1   C4   C5   122.97  3.000
 WI5  O1   C4   C21  119.84  3.000
 WI5  C5   C4   C21  117.14  3.000
 WI5  C9   C5   C6   107.56  3.000
 WI5  C9   C5   C4   127.39  3.000
 WI5  C6   C5   C4   125.05  3.000
 WI5  N1   C6   C7   123.22  3.000
 WI5  C7   C6   C5   127.88  3.000
 WI5  N1   C6   C5   108.72  3.000
 WI5  H26  C7   H25  107.27  3.000
 WI5  H26  C7   H24  107.92  3.000
 WI5  H25  C7   H24  107.74  3.000
 WI5  H26  C7   C6   110.41  3.000
 WI5  H25  C7   C6   112.13  3.000
 WI5  H24  C7   C6   111.18  3.000
 WI5  N1   C8   C9   110.23  3.000
 WI5  C9   C8   C13  124.21  3.000
 WI5  N1   C8   C13  125.38  3.000
 WI5  C8   C9   C5   104.81  3.000
 WI5  C5   C9   C10  137.48  3.000
 WI5  C8   C9   C10  117.71  3.000
 WI5  C8   N1   C6   108.63  3.000
 WI5  C6   N1   C15  133.53  3.000
 WI5  C8   N1   C15  117.18  3.000
 WI5  C20  N2   C17  109.89  3.000
 WI5  C20  N2   C16  114.55  3.000
 WI5  C17  N2   C16  111.70  3.000
 WI5  C14  O2   C13  112.80  3.000
 WI5  C19  O3   C18  110.78  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
 WI5  CONST_01  C21  C26  C27  C1    180.00   0.0  0
 WI5  CONST_02  C25  C26  C27  C1      0.00   0.0  0
 WI5  CONST_03  C25  C3   C2   C1      0.00   0.0  0
 WI5  CONST_04  C13  C12  C11  C10     0.00   0.0  0
 WI5  CONST_05  C13  C8   C9   C10     0.00   0.0  0
 WI5  CONST_06  N1   C8   C9   C10   180.00   0.0  0
 WI5  CONST_07  C6   C5   C9   C10   180.00   0.0  0
 WI5  CONST_08  C8   C13  C12  C11     0.00   0.0  0
 WI5  CONST_09  C8   C9   C10  C11     0.00   0.0  0
 WI5  CONST_10  C5   C9   C10  C11   180.00   0.0  0
 WI5  CONST_11  N1   C8   C13  C12   180.00   0.0  0
 WI5  CONST_12  C9   C8   C13  C12     0.00   0.0  0
 WI5  CONST_13  C9   C10  C11  C12     0.00   0.0  0
 WI5  CONST_14  C6   N1   C8   C13   180.00   0.0  0
 WI5  CONST_15  C5   C9   C8   C13   180.00   0.0  0
 WI5  CONST_16  C24  C25  C3   C2    180.00   0.0  0
 WI5  CONST_17  C26  C25  C3   C2      0.00   0.0  0
 WI5  CONST_18  C26  C27  C1   C2      0.00   0.0  0
 WI5  CONST_19  C24  C23  C22  C21     0.00   0.0  0
 WI5  CONST_20  C24  C25  C26  C21     0.00   0.0  0
 WI5  CONST_21  C3   C25  C26  C21   180.00   0.0  0
 WI5  CONST_22  C25  C24  C23  C22     0.00   0.0  0
 WI5  CONST_23  C25  C26  C21  C22     0.00   0.0  0
 WI5  CONST_24  C27  C26  C21  C22   180.00   0.0  0
 WI5  CONST_25  C26  C21  C22  C23     0.00   0.0  0
 WI5  CONST_26  C26  C25  C24  C23     0.00   0.0  0
 WI5  CONST_27  C3   C25  C24  C23   180.00   0.0  0
 WI5  CONST_28  C27  C26  C25  C24   180.00   0.0  0
 WI5  CONST_29  C3   C25  C26  C27     0.00   0.0  0
 WI5  CONST_30  C3   C2   C1   C27     0.00   0.0  0
 WI5  CONST_31  C8   N1   C6   C5      0.00   0.0  0
 WI5  CONST_32  N1   C8   C9   C5      0.00   0.0  0
 WI5  CONST_33  C9   C8   N1   C6      0.00   0.0  0
 WI5  CONST_34  C8   C9   C5   C6      0.00   0.0  0
 WI5  CONST_35  N1   C6   C5   C9      0.00   0.0  0
 WI5  CONST_36  C4   C5   C9   C10     0.00   0.0  0
 WI5  CONST_37  C7   C6   N1   C15     0.00   0.0  0
 WI5  CONST_38  C4   C21  C22  C23   180.00   0.0  0
 WI5  CONST_39  C4   C21  C26  C25   180.00   0.0  0
 WI5  CONST_40  C4   C21  C26  C27     0.00   0.0  0
 WI5  CONST_41  N1   C6   C5   C4    180.00   0.0  0
 WI5  CONST_42  C8   C9   C5   C4    180.00   0.0  0
 WI5  CONST_43  C8   N1   C6   C7    180.00   0.0  0
 WI5  CONST_44  C9   C5   C6   C7    180.00   0.0  0
 WI5  CONST_45  H23  C3   C2   C1    180.00   0.0  0
 WI5  CONST_46  H4   C12  C11  C10   180.00   0.0  0
 WI5  CONST_47  H2   C10  C11  C12   180.00   0.0  0
 WI5  CONST_48  H3   C11  C12  C13   180.00   0.0  0
 WI5  CONST_49  H22  C27  C1   C2    180.00   0.0  0
 WI5  CONST_50  H20  C23  C22  C21   180.00   0.0  0
 WI5  CONST_51  H21  C24  C23  C22   180.00   0.0  0
 WI5  CONST_52  H19  C22  C23  C24   180.00   0.0  0
 WI5  CONST_53  H16  C2   C3   C25   180.00   0.0  0
 WI5  CONST_54  H1   C1   C27  C26   180.00   0.0  0
 WI5  Var_01    C15  C14  O2   C13    53.84  30.0  1
 WI5  Var_02    C8   C13  O2   C14   -26.00  30.0  1
 WI5  Var_03    C19  C20  N2   C17    56.46  30.0  1
 WI5  Var_04    C20  C19  O3   C18    57.05  30.0  1
 WI5  Var_05    C20  N2   C17  C18   -56.92  30.0  1
 WI5  Var_06    O3   C18  C17  N2     57.59  30.0  1
 WI5  Var_07    O3   C19  C20  N2    -56.84  30.0  1
 WI5  Var_08    C17  N2   C16  C15  -157.95  30.0  1
 WI5  Var_09    C6   C5   C4   C21  -151.02  30.0  3
 WI5  Var_10    C5   C4   C21  C22    49.89  30.0  2
 WI5  Var_11    H12  C18  O3   C19  -178.32  30.0  1
 WI5  Var_12    H24  C7   C6   C5    132.46  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
 WI5  chir_01  C15  C14  C16  N1  negativ

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
 WI5  plan-1  C1   0.020
 WI5  plan-1  C2   0.020
 WI5  plan-1  C21  0.020
 WI5  plan-1  C22  0.020
 WI5  plan-1  C23  0.020
 WI5  plan-1  C24  0.020
 WI5  plan-1  C25  0.020
 WI5  plan-1  C26  0.020
 WI5  plan-1  C27  0.020
 WI5  plan-1  C3   0.020
 WI5  plan-1  C4   0.020
 WI5  plan-1  H1   0.020
 WI5  plan-1  H16  0.020
 WI5  plan-1  H19  0.020
 WI5  plan-1  H20  0.020
 WI5  plan-1  H21  0.020
 WI5  plan-1  H22  0.020
 WI5  plan-1  H23  0.020
 WI5  plan-2  C10  0.020
 WI5  plan-2  C11  0.020
 WI5  plan-2  C12  0.020
 WI5  plan-2  C13  0.020
 WI5  plan-2  C15  0.020
 WI5  plan-2  C4   0.020
 WI5  plan-2  C5   0.020
 WI5  plan-2  C6   0.020
 WI5  plan-2  C7   0.020
 WI5  plan-2  C8   0.020
 WI5  plan-2  C9   0.020
 WI5  plan-2  N1   0.020
 WI5  plan-2  O2   0.020
 WI5  plan-2  H2   0.020
 WI5  plan-2  H3   0.020
 WI5  plan-2  H4   0.020
 WI5  plan-3  C21  0.020
 WI5  plan-3  C4   0.020
 WI5  plan-3  C5   0.020
 WI5  plan-3  O1   0.020

