# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 20:30:05 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: ~{N}-[2-[[6-chloranyl-3-(4-methoxy-3-morpholin-4-ylsulfonyl-phenyl)-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1[S](=O)(=O)N2CCOCC2)c3n4nc(Cl)cc(NCCNC(C)=O)c4nc3C
#
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
 5W9  5W9  ~{N}-[2-[[6-chloranyl-3-(4-methoxy-3-morpholin-4-ylsulfonyl-phenyl)-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide  ligand  62  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 OK
;

data_comp_5W9
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
 5W9  C1   C   CR5   0   0.293   0.2893   0.1106  -0.1968
 5W9  C3   C   CR16  0  -0.259  -1.2424  -1.6074  -1.1770
 5W9  C4   C   CR16  0  -0.369  -2.4905  -2.1951  -1.2786
 5W9  C5   C   CR6   0   0.450  -3.5538  -1.7455  -0.4959
 5W9  C6   C   CR6   0  -0.301  -3.3148  -0.7005   0.4087
 5W9  O10  O   OS    0  -0.653  -3.9534   0.8596   2.3755
 5W9  N11  N   N     0  -0.584  -5.5797   0.8768   0.4977
 5W9  C12  C   CH2   0  -0.310  -6.6799   0.2835  -0.2589
 5W9  C13  C   CH2   0  -0.183  -7.6912   1.3806  -0.5372
 5W9  C14  C   CH2   0  -0.323  -4.9636   2.0088  -0.1912
 5W9  C15  C   CH2   0  -0.179  -6.0486   3.0265  -0.4988
 5W9  C18  C   CH3   0  -0.444  -5.0844  -3.2604  -1.4939
 5W9  C20  C   CH3   0  -0.761  -0.3160   2.6174  -0.1589
 5W9  C23  C   CR56  0   0.453   2.4670   0.4099  -0.0667
 5W9  N24  N   N     0  -0.267   1.6742  -1.8670  -0.1772
 5W9  C26  C   CR16  0  -0.362   4.0397  -1.3779  -0.0106
 5W9  C30  C   CH2   0  -0.269   6.1787   0.6308   0.2640
 5W9  C31  C   CH2   0  -0.324   7.0079   1.8856   0.0121
 5W9  C33  C   C     0   0.523   9.2538   1.1043  -0.5866
 5W9  C34  C   CH3   0  -0.775  10.6770   0.9584  -0.1108
 5W9  C2   C   CR6   0   0.044  -1.0014  -0.5593  -0.2889
 5W9  C7   C   CR16  0  -0.299  -2.0559  -0.1286   0.5103
 5W9  O9   O   OS    0  -0.645  -5.4104  -1.1323   1.9845
 5W9  O16  O   O2    0  -0.480  -7.1052   2.4567  -1.2339
 5W9  O17  O   O2    0  -0.455  -4.7885  -2.2391  -0.5547
 5W9  C19  C   CR5   0   0.087   0.6144   1.4554  -0.1312
 5W9  N21  N   N     0  -0.468   1.9562   1.6220  -0.0520
 5W9  N22  N   N     0  -0.414   1.4939  -0.5411  -0.1581
 5W9  C25  C   CR6   0   0.150   2.9190  -2.2166  -0.1065
 5W9  C27  C   CR6   0   0.378   3.8275  -0.0083   0.0042
 5W9  CL1  CL  CL    0  -0.088   3.1936  -3.9220  -0.1275
 5W9  N29  N   NH1   0  -0.682   4.7779   0.9253   0.0762
 5W9  N32  N   NH1   0  -0.625   8.4051   1.6716   0.2896
 5W9  O35  O   O     0  -0.504   8.9038   0.7435  -1.7024
 5W9  H1   H   HCR6  0   0.270  -0.4494  -1.9717  -1.8154
 5W9  H2   H   HCR6  0   0.299  -2.6256  -3.0021  -1.9850
 5W9  H3   H   HCH2  0   0.242  -6.3293  -0.1430  -1.2043
 5W9  H4   H   HCH2  0   0.274  -7.1533  -0.5041   0.3223
 5W9  H5   H   HCH2  0   0.251  -8.4940   0.9846  -1.1603
 5W9  H6   H   HCH2  0   0.214  -8.1296   1.7224   0.4105
 5W9  H7   H   HCH2  0   0.274  -4.2161   2.4802   0.4451
 5W9  H8   H   HCH2  0   0.246  -4.4755   1.6807  -1.1173
 5W9  H9   H   HCH2  0   0.215  -6.4160   3.4543   0.4440
 5W9  H10  H   HCH2  0   0.251  -5.6278   3.8347  -1.0977
 5W9  H11  H   HCH3  0   0.268  -6.1401  -3.4850  -1.3720
 5W9  H12  H   HCH3  0   0.240  -4.9060  -2.9282  -2.5187
 5W9  H13  H   HCH3  0   0.242  -4.5035  -4.1642  -1.3006
 5W9  H14  H   HCH3  0   0.255  -0.5511   2.9708   0.8471
 5W9  H15  H   HCH3  0   0.259   0.1317   3.4499  -0.7002
 5W9  H16  H   HCH3  0   0.243  -1.2565   2.3632  -0.6466
 5W9  H17  H   HCR6  0   0.303   5.0283  -1.8056   0.0543
 5W9  H18  H   HCH2  0   0.252   6.4845  -0.1496  -0.4362
 5W9  H19  H   HCH2  0   0.247   6.3684   0.2591   1.2767
 5W9  H20  H   HCH2  0   0.259   6.8789   2.2141  -1.0198
 5W9  H21  H   HCH2  0   0.266   6.6618   2.6945   0.6570
 5W9  H22  H   HCH3  0   0.265  11.0013  -0.0725  -0.2486
 5W9  H23  H   HCH3  0   0.268  11.3263   1.5872  -0.7207
 5W9  H24  H   HCH3  0   0.249  10.8205   1.2307   0.9329
 5W9  H25  H   HCR6  0   0.286  -1.8900   0.6572   1.2339
 5W9  H26  H   HNH1  0   0.406   4.4692   1.8795   0.1903
 5W9  H27  H   HNH1  0   0.406   8.7425   1.9223   1.2037
 5W9  S8   S   S     0   1.395  -4.6064  -0.0510   1.4463

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
 5W9  C34  C33  single    1.508  0.020  1.508
 5W9  CL1  C25  single    1.728  0.020  1.728
 5W9  C33  O35  double    1.224  0.020  1.224
 5W9  C33  N32  single    1.345  0.020  1.345
 5W9  N32  C31  single    1.440  0.020  1.440
 5W9  C15  O16  single    1.408  0.020  1.408
 5W9  C15  C14  single    1.519  0.020  1.519
 5W9  C26  C25  aromatic  1.403  0.020  1.403
 5W9  C26  C27  aromatic  1.386  0.020  1.386
 5W9  O16  C13  single    1.409  0.020  1.409
 5W9  C30  C31  single    1.525  0.020  1.525
 5W9  C30  N29  single    1.444  0.020  1.444
 5W9  C25  N24  aromatic  1.295  0.020  1.295
 5W9  C14  N11  single    1.461  0.020  1.461
 5W9  C13  C12  single    1.518  0.020  1.518
 5W9  N29  C27  single    1.334  0.020  1.334
 5W9  C27  C23  aromatic  1.425  0.020  1.425
 5W9  N11  C12  single    1.461  0.020  1.461
 5W9  N11  S8   single    1.646  0.020  1.646
 5W9  N24  N22  aromatic  1.338  0.020  1.338
 5W9  O10  S8   double    1.456  0.020  1.456
 5W9  S8   O9   double    1.451  0.020  1.451
 5W9  S8   C6   single    1.780  0.020  1.780
 5W9  N22  C23  aromatic  1.364  0.020  1.364
 5W9  N22  C1   aromatic  1.370  0.020  1.370
 5W9  C23  N21  aromatic  1.315  0.020  1.315
 5W9  C7   C6   aromatic  1.386  0.020  1.386
 5W9  C7   C2   aromatic  1.391  0.020  1.391
 5W9  C6   C5   aromatic  1.403  0.020  1.403
 5W9  C1   C2   single    1.457  0.020  1.457
 5W9  C1   C19  aromatic  1.385  0.020  1.385
 5W9  N21  C19  aromatic  1.354  0.020  1.354
 5W9  C2   C3   aromatic  1.395  0.020  1.395
 5W9  C5   O17  single    1.331  0.020  1.331
 5W9  C5   C4   aromatic  1.395  0.020  1.395
 5W9  C19  C20  single    1.489  0.020  1.489
 5W9  O17  C18  single    1.419  0.020  1.419
 5W9  C3   C4   aromatic  1.383  0.020  1.383
 5W9  C3   H1   single    0.930  0.020  1.080
 5W9  C4   H2   single    0.930  0.020  1.080
 5W9  C12  H3   single    0.970  0.020  1.090
 5W9  C12  H4   single    0.970  0.020  1.090
 5W9  C13  H5   single    0.970  0.020  1.090
 5W9  C13  H6   single    0.970  0.020  1.090
 5W9  C14  H7   single    0.970  0.020  1.090
 5W9  C14  H8   single    0.970  0.020  1.090
 5W9  C15  H9   single    0.970  0.020  1.090
 5W9  C15  H10  single    0.970  0.020  1.090
 5W9  C18  H11  single    0.970  0.020  1.090
 5W9  C18  H12  single    0.970  0.020  1.090
 5W9  C18  H13  single    0.970  0.020  1.090
 5W9  C20  H14  single    0.970  0.020  1.090
 5W9  C20  H15  single    0.970  0.020  1.090
 5W9  C20  H16  single    0.970  0.020  1.090
 5W9  C26  H17  single    0.930  0.020  1.080
 5W9  C30  H18  single    0.970  0.020  1.090
 5W9  C30  H19  single    0.970  0.020  1.090
 5W9  C31  H20  single    0.970  0.020  1.090
 5W9  C31  H21  single    0.970  0.020  1.090
 5W9  C34  H22  single    0.970  0.020  1.090
 5W9  C34  H23  single    0.970  0.020  1.090
 5W9  C34  H24  single    0.970  0.020  1.090
 5W9  C7   H25  single    0.930  0.020  1.080
 5W9  N29  H26  single    0.860  0.020  1.020
 5W9  N32  H27  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
 5W9  N22  C1   C19  104.72  3.000
 5W9  C19  C1   C2   131.09  3.000
 5W9  N22  C1   C2   124.19  3.000
 5W9  H1   C3   C2   120.16  3.000
 5W9  H1   C3   C4   118.37  3.000
 5W9  C2   C3   C4   121.46  3.000
 5W9  H2   C4   C5   120.81  3.000
 5W9  H2   C4   C3   118.55  3.000
 5W9  C5   C4   C3   120.64  3.000
 5W9  O17  C5   C6   117.57  3.000
 5W9  O17  C5   C4   124.25  3.000
 5W9  C6   C5   C4   118.18  3.000
 5W9  S8   C6   C7   117.76  3.000
 5W9  C7   C6   C5   120.61  3.000
 5W9  S8   C6   C5   121.62  3.000
 5W9  S8   N11  C14  117.33  3.000
 5W9  S8   N11  C12  120.99  3.000
 5W9  C14  N11  C12  112.82  3.000
 5W9  H4   C12  H3   108.59  3.000
 5W9  H4   C12  C13  109.36  3.000
 5W9  H3   C12  C13  109.67  3.000
 5W9  H4   C12  N11  110.19  3.000
 5W9  H3   C12  N11  111.36  3.000
 5W9  C13  C12  N11  107.65  3.000
 5W9  H6   C13  H5   108.18  3.000
 5W9  H6   C13  O16  110.78  3.000
 5W9  H5   C13  O16  107.51  3.000
 5W9  H6   C13  C12  109.42  3.000
 5W9  H5   C13  C12  109.43  3.000
 5W9  O16  C13  C12  111.44  3.000
 5W9  H8   C14  H7   108.50  3.000
 5W9  H8   C14  C15  110.31  3.000
 5W9  H7   C14  C15  108.58  3.000
 5W9  H8   C14  N11  110.73  3.000
 5W9  H7   C14  N11  110.45  3.000
 5W9  C15  C14  N11  108.26  3.000
 5W9  H10  C15  H9   108.16  3.000
 5W9  H10  C15  O16  107.63  3.000
 5W9  H9   C15  O16  110.78  3.000
 5W9  H10  C15  C14  109.40  3.000
 5W9  H9   C15  C14  109.02  3.000
 5W9  O16  C15  C14  111.76  3.000
 5W9  H13  C18  H12  109.33  3.000
 5W9  H13  C18  H11  109.03  3.000
 5W9  H12  C18  H11  109.09  3.000
 5W9  H13  C18  O17  111.58  3.000
 5W9  H12  C18  O17  111.61  3.000
 5W9  H11  C18  O17  106.10  3.000
 5W9  H16  C20  H15  108.10  3.000
 5W9  H16  C20  H14  107.58  3.000
 5W9  H15  C20  H14  107.40  3.000
 5W9  H16  C20  C19  111.45  3.000
 5W9  H15  C20  C19  110.42  3.000
 5W9  H14  C20  C19  111.72  3.000
 5W9  C27  C23  N22  118.68  3.000
 5W9  N22  C23  N21  111.49  3.000
 5W9  C27  C23  N21  129.84  3.000
 5W9  C25  N24  N22  113.35  3.000
 5W9  H17  C26  C27  122.09  3.000
 5W9  H17  C26  C25  119.93  3.000
 5W9  C27  C26  C25  117.98  3.000
 5W9  H19  C30  H18  107.57  3.000
 5W9  H19  C30  N29  110.95  3.000
 5W9  H18  C30  N29  109.51  3.000
 5W9  H19  C30  C31  109.74  3.000
 5W9  H18  C30  C31  109.26  3.000
 5W9  N29  C30  C31  109.77  3.000
 5W9  H21  C31  H20  107.36  3.000
 5W9  H21  C31  N32  107.70  3.000
 5W9  H20  C31  N32  109.99  3.000
 5W9  H21  C31  C30  109.88  3.000
 5W9  H20  C31  C30  109.87  3.000
 5W9  N32  C31  C30  111.92  3.000
 5W9  O35  C33  N32  122.53  3.000
 5W9  N32  C33  C34  115.52  3.000
 5W9  O35  C33  C34  121.94  3.000
 5W9  H24  C34  H23  108.28  3.000
 5W9  H24  C34  H22  108.60  3.000
 5W9  H23  C34  H22  107.32  3.000
 5W9  H24  C34  C33  113.76  3.000
 5W9  H23  C34  C33  109.26  3.000
 5W9  H22  C34  C33  109.43  3.000
 5W9  C7   C2   C3   117.87  3.000
 5W9  C3   C2   C1   122.60  3.000
 5W9  C7   C2   C1   119.52  3.000
 5W9  H25  C7   C2   119.55  3.000
 5W9  H25  C7   C6   119.22  3.000
 5W9  C2   C7   C6   121.22  3.000
 5W9  C15  O16  C13  111.29  3.000
 5W9  C18  O17  C5   119.32  3.000
 5W9  N21  C19  C20  121.61  3.000
 5W9  C20  C19  C1   127.61  3.000
 5W9  N21  C19  C1   110.78  3.000
 5W9  C19  N21  C23  105.70  3.000
 5W9  N24  N22  C23  126.57  3.000
 5W9  C23  N22  C1   107.31  3.000
 5W9  N24  N22  C1   126.11  3.000
 5W9  CL1  C25  C26  117.65  3.000
 5W9  C26  C25  N24  127.60  3.000
 5W9  CL1  C25  N24  114.75  3.000
 5W9  N29  C27  C26  125.66  3.000
 5W9  N29  C27  C23  118.51  3.000
 5W9  C26  C27  C23  115.83  3.000
 5W9  H26  N29  C27  116.73  3.000
 5W9  H26  N29  C30  118.35  3.000
 5W9  C27  N29  C30  123.74  3.000
 5W9  H27  N32  C33  119.03  3.000
 5W9  H27  N32  C31  117.60  3.000
 5W9  C33  N32  C31  123.30  3.000
 5W9  O9   S8   N11  107.84  3.000
 5W9  O9   S8   O10  118.56  3.000
 5W9  N11  S8   O10  106.29  3.000
 5W9  O9   S8   C6   110.27  3.000
 5W9  O10  S8   C6   105.96  3.000
 5W9  N11  S8   C6   107.39  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
 5W9  CONST_01  C25  N24  N22  C1    180.00   0.0  0
 5W9  CONST_02  C27  C23  N22  C1    180.00   0.0  0
 5W9  CONST_03  N21  C23  N22  C1      0.00   0.0  0
 5W9  CONST_04  C6   C7   C2   C1    180.00   0.0  0
 5W9  CONST_05  C4   C3   C2   C1    180.00   0.0  0
 5W9  CONST_06  C23  N21  C19  C1      0.00   0.0  0
 5W9  CONST_07  C6   C7   C2   C3      0.00   0.0  0
 5W9  CONST_10  C6   C5   C4   C3      0.00   0.0  0
 5W9  CONST_11  C7   C6   C5   C4      0.00   0.0  0
 5W9  CONST_12  C7   C2   C3   C4      0.00   0.0  0
 5W9  CONST_13  C2   C7   C6   C5      0.00   0.0  0
 5W9  CONST_14  C2   C3   C4   C5      0.00   0.0  0
 5W9  CONST_15  C25  C26  C27  C23     0.00   0.0  0
 5W9  CONST_16  C25  N24  N22  C23     0.00   0.0  0
 5W9  CONST_17  C2   C1   N22  C23   180.00   0.0  0
 5W9  CONST_18  C19  C1   N22  C23     0.00   0.0  0
 5W9  CONST_19  C27  C26  C25  N24     0.00   0.0  0
 5W9  CONST_20  C27  C23  N22  N24     0.00   0.0  0
 5W9  CONST_21  N21  C23  N22  N24   180.00   0.0  0
 5W9  CONST_22  C2   C1   N22  N24     0.00   0.0  0
 5W9  CONST_23  C19  C1   N22  N24   180.00   0.0  0
 5W9  CONST_24  N22  N24  C25  C26     0.00   0.0  0
 5W9  CONST_25  N22  C23  C27  C26     0.00   0.0  0
 5W9  CONST_26  N21  C23  C27  C26   180.00   0.0  0
 5W9  CONST_27  N21  C19  C1   C2    180.00   0.0  0
 5W9  CONST_30  C27  C23  N21  C19   180.00   0.0  0
 5W9  CONST_31  N22  C23  N21  C19     0.00   0.0  0
 5W9  CONST_32  N22  C1   C19  N21     0.00   0.0  0
 5W9  CONST_33  O17  C5   C4   C3    180.00   0.0  0
 5W9  CONST_34  S8   C6   C5   C4    180.00   0.0  0
 5W9  CONST_35  N22  C1   C19  C20   180.00   0.0  0
 5W9  CONST_36  C2   C1   C19  C20     0.00   0.0  0
 5W9  CONST_37  C23  N21  C19  C20   180.00   0.0  0
 5W9  CONST_38  S8   C6   C7   C2    180.00   0.0  0
 5W9  CONST_39  O17  C5   C6   C7    180.00   0.0  0
 5W9  CONST_40  N29  C27  C23  N21     0.00   0.0  0
 5W9  CONST_41  CL1  C25  N24  N22   180.00   0.0  0
 5W9  CONST_42  N29  C27  C23  N22   180.00   0.0  0
 5W9  CONST_43  N29  C27  C26  C25   180.00   0.0  0
 5W9  CONST_44  CL1  C25  C26  C27   180.00   0.0  0
 5W9  CONST_45  H25  C7   C2   C1      0.00   0.0  0
 5W9  CONST_46  H1   C3   C2   C1      0.00   0.0  0
 5W9  CONST_47  H2   C4   C5   C6    180.00   0.0  0
 5W9  CONST_48  H17  C26  C27  C23   180.00   0.0  0
 5W9  CONST_49  C30  N29  C27  C23   180.00   0.0  0
 5W9  CONST_50  C30  N29  C27  C26     0.00   0.0  0
 5W9  CONST_51  H26  N29  C27  C23     0.00   0.0  0
 5W9  CONST_52  C34  C33  N32  C31   180.00   0.0  0
 5W9  CONST_53  O35  C33  N32  C31     0.00   0.0  0
 5W9  CONST_54  H27  N32  C33  C34     0.00   0.0  0
 5W9  Var_01    O16  C15  C14  N11   -55.46  30.0  1
 5W9  Var_02    O16  C13  C12  N11    57.40  30.0  1
 5W9  Var_03    C15  C14  N11  C12    55.78  30.0  1
 5W9  Var_04    C14  C15  O16  C13    58.73  30.0  1
 5W9  Var_05    C14  N11  C12  C13   -56.63  30.0  1
 5W9  Var_06    N11  S8   C6   C5    -75.08  30.0  2
 5W9  Var_07    H14  C20  C19  C1     96.36  30.0  2
 5W9  Var_08    C27  N29  C30  C31   168.32  30.0  3
 5W9  Var_09    H11  C18  O17  C5   -178.88  30.0  3
 5W9  Var_10    C33  N32  C31  C30    82.49  30.0  1
 5W9  Var_11    N32  C31  C30  N29   175.42  30.0  3
 5W9  Var_12    H22  C34  C33  N32   128.17  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
 5W9  plan-1  C1   0.020
 5W9  plan-1  C3   0.020
 5W9  plan-1  C4   0.020
 5W9  plan-1  C5   0.020
 5W9  plan-1  C6   0.020
 5W9  plan-1  C2   0.020
 5W9  plan-1  C7   0.020
 5W9  plan-1  O17  0.020
 5W9  plan-1  H1   0.020
 5W9  plan-1  H2   0.020
 5W9  plan-1  H25  0.020
 5W9  plan-1  S8   0.020
 5W9  plan-2  C1   0.020
 5W9  plan-2  C20  0.020
 5W9  plan-2  C23  0.020
 5W9  plan-2  N24  0.020
 5W9  plan-2  C26  0.020
 5W9  plan-2  C2   0.020
 5W9  plan-2  C19  0.020
 5W9  plan-2  N21  0.020
 5W9  plan-2  N22  0.020
 5W9  plan-2  C25  0.020
 5W9  plan-2  C27  0.020
 5W9  plan-2  CL1  0.020
 5W9  plan-2  N29  0.020
 5W9  plan-2  H17  0.020
 5W9  plan-3  C30  0.020
 5W9  plan-3  C27  0.020
 5W9  plan-3  N29  0.020
 5W9  plan-3  H26  0.020
 5W9  plan-4  C31  0.020
 5W9  plan-4  C33  0.020
 5W9  plan-4  C34  0.020
 5W9  plan-4  N32  0.020
 5W9  plan-4  O35  0.020
 5W9  plan-4  H27  0.020

