# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 15:43:55 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: N-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzyl)methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)NCc1cccc(c1)c2cn3c(Cl)cnc3c(Nc4ccc(cc4)N5CCOCC5)n2
#
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
 A0H  A0H  N-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzyl)methanesulfonamide  ligand  60  35  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A0H
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
 A0H  CL    CL  CL    0  -0.078  -7.3128   0.3695  -0.3415
 A0H  C02   C   CR5   0   0.181  -6.0238  -0.7291  -0.3822
 A0H  C03   C   CR15  0  -0.165  -5.9920  -2.0854  -0.5957
 A0H  N04   N   N     0  -0.455  -4.7207  -2.5380  -0.5365
 A0H  C05   C   CR56  0   0.418  -3.9831  -1.4770  -0.2913
 A0H  N06   N   N     0  -0.497  -4.7330  -0.3395  -0.1881
 A0H  C07   C   CR16  0  -0.052  -4.1728   0.8914   0.0588
 A0H  C08   C   CR6   0   0.177  -2.8207   0.9354   0.1955
 A0H  C09   C   CR6   0   0.066  -2.0993   2.2023   0.4451
 A0H  C10   C   CR16  0  -0.322  -0.7154   2.1749   0.6111
 A0H  C11   C   CR6   0   0.106   0.0116   3.3353   0.8432
 A0H  C12   C   CH2   0  -0.355   1.5047   3.2490   0.9793
 A0H  N13   N   NC1   0  -0.733   2.1086   3.4089  -0.3496
 A0H  S14   S   S     0   1.351   3.7200   3.1175  -0.5230
 A0H  O15   O   OS    0  -0.671   4.3880   3.7802   0.5874
 A0H  C16   C   CH3   0  -0.814   3.9425   1.3606  -0.3307
 A0H  O17   O   OS    0  -0.665   4.0713   3.4718  -1.8883
 A0H  C18   C   CR16  0  -0.299  -0.6495   4.5557   0.9064
 A0H  C19   C   CR16  0  -0.220  -2.0278   4.5989   0.7461
 A0H  C20   C   CR16  0  -0.351  -2.7471   3.4371   0.5168
 A0H  N21   N   N     0  -0.484  -2.0371  -0.1741   0.1064
 A0H  C22   C   CR6   0   0.456  -2.5687  -1.3387  -0.1268
 A0H  N23   N   NH1   0  -0.774  -1.8274  -2.4622  -0.2290
 A0H  C24   C   CR6   0   0.316  -0.4299  -2.5572  -0.1307
 A0H  C25   C   CR16  0  -0.311   0.2461  -3.4164  -0.9939
 A0H  C26   C   CR16  0  -0.329   1.6150  -3.5821  -0.9101
 A0H  C27   C   CR6   0   0.367   2.3784  -2.8888   0.0407
 A0H  N28   N   NT    0  -0.521   3.7640  -3.0398   0.0827
 A0H  C29   C   CH2   0  -0.333   4.5026  -2.2701   1.0634
 A0H  C30   C   CH2   0  -0.183   5.9862  -2.3041   0.7463
 A0H  O31   O   O2    0  -0.481   6.4794  -3.6205   0.6723
 A0H  C32   C   CH2   0  -0.188   5.7876  -4.3470  -0.3171
 A0H  C33   C   CH2   0  -0.325   4.2974  -4.3903  -0.0434
 A0H  C34   C   CR16  0  -0.361   1.6862  -2.0319   0.9049
 A0H  C35   C   CR16  0  -0.270   0.3105  -1.8688   0.8222
 A0H  H03   H   HCR5  0   0.285  -6.8338  -2.7321  -0.7861
 A0H  H07   H   HCR6  0   0.311  -4.8443   1.7311   0.1256
 A0H  H10   H   HCR6  0   0.260  -0.1984   1.2248   0.5603
 A0H  H12   H   HCH2  0   0.281   1.8774   4.0392   1.6289
 A0H  H12A  H   HCH2  0   0.250   1.7670   2.2899   1.4388
 A0H  HN13  H   HNC1  0   0.419   1.5645   3.0085  -1.1076
 A0H  H16   H   HCH3  0   0.297   3.3885   0.8425  -1.1104
 A0H  H16A  H   HCH3  0   0.308   5.0059   1.1437  -0.4209
 A0H  H16B  H   HCH3  0   0.280   3.5898   1.0564   0.6525
 A0H  H18   H   HCR6  0   0.260  -0.0933   5.4671   1.0876
 A0H  H19   H   HCR6  0   0.264  -2.5482   5.5460   0.8003
 A0H  H20   H   HCR6  0   0.254  -3.8200   3.5133   0.3975
 A0H  HN23  H   HNH1  0   0.413  -2.3180  -3.2870  -0.5414
 A0H  H25   H   HCR6  0   0.266  -0.3051  -3.9579  -1.7535
 A0H  H26   H   HCR6  0   0.266   2.0909  -4.2435  -1.6213
 A0H  H29   H   HCH2  0   0.247   4.1840  -1.2273   1.0361
 A0H  H29A  H   HCH2  0   0.225   4.3287  -2.6345   2.0874
 A0H  H30   H   HCH2  0   0.203   6.1655  -1.7724  -0.1996
 A0H  H30A  H   HCH2  0   0.245   6.5384  -1.7873   1.5322
 A0H  H32   H   HCH2  0   0.207   5.9641  -3.9105  -1.3102
 A0H  H32A  H   HCH2  0   0.243   6.1863  -5.3621  -0.3206
 A0H  H33   H   HCH2  0   0.224   4.1039  -4.9726   0.8696
 A0H  H33A  H   HCH2  0   0.260   3.8253  -4.9188  -0.8696
 A0H  H34   H   HCR6  0   0.268   2.2022  -1.4911   1.6857
 A0H  H35   H   HCR6  0   0.266  -0.1794  -1.2140   1.5280

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
 A0H  CL   C02   single    1.694  0.020  1.694
 A0H  C03  C02   aromatic  1.373  0.020  1.373
 A0H  C02  N06   aromatic  1.362  0.020  1.362
 A0H  C03  N04   aromatic  1.351  0.020  1.351
 A0H  C03  H03   single    0.930  0.020  1.080
 A0H  N04  C05   aromatic  1.315  0.020  1.315
 A0H  N06  C05   aromatic  1.366  0.020  1.366
 A0H  C05  C22   aromatic  1.431  0.020  1.431
 A0H  N06  C07   aromatic  1.375  0.020  1.375
 A0H  C07  C08   aromatic  1.360  0.020  1.360
 A0H  C07  H07   single    0.930  0.020  1.080
 A0H  C08  N21   aromatic  1.361  0.020  1.361
 A0H  C08  C09   single    1.479  0.020  1.479
 A0H  C20  C09   aromatic  1.396  0.020  1.396
 A0H  C09  C10   aromatic  1.394  0.020  1.394
 A0H  C10  C11   aromatic  1.389  0.020  1.389
 A0H  C10  H10   single    0.930  0.020  1.080
 A0H  C18  C11   aromatic  1.389  0.020  1.389
 A0H  C11  C12   single    1.502  0.020  1.502
 A0H  C12  N13   single    1.468  0.020  1.468
 A0H  C12  H12   single    0.970  0.020  1.090
 A0H  C12  H12A  single    0.970  0.020  1.090
 A0H  N13  S14   single    1.647  0.020  1.647
 A0H  N13  HN13  single    0.890  0.020  1.040
 A0H  O15  S14   double    1.456  0.020  1.456
 A0H  O17  S14   double    1.454  0.020  1.454
 A0H  S14  C16   single    1.781  0.020  1.781
 A0H  C16  H16   single    0.970  0.020  1.090
 A0H  C16  H16A  single    0.970  0.020  1.090
 A0H  C16  H16B  single    0.970  0.020  1.090
 A0H  C19  C18   aromatic  1.388  0.020  1.388
 A0H  C18  H18   single    0.930  0.020  1.080
 A0H  C20  C19   aromatic  1.386  0.020  1.386
 A0H  C19  H19   single    0.930  0.020  1.080
 A0H  C20  H20   single    0.930  0.020  1.080
 A0H  C22  N21   aromatic  1.301  0.020  1.301
 A0H  C22  N23   single    1.350  0.020  1.350
 A0H  N23  C24   single    1.404  0.020  1.404
 A0H  N23  HN23  single    0.860  0.020  1.020
 A0H  C35  C24   aromatic  1.389  0.020  1.389
 A0H  C24  C25   aromatic  1.393  0.020  1.393
 A0H  C25  C26   aromatic  1.381  0.020  1.381
 A0H  C25  H25   single    0.930  0.020  1.080
 A0H  C27  C26   aromatic  1.403  0.020  1.403
 A0H  C26  H26   single    0.930  0.020  1.080
 A0H  C34  C27   aromatic  1.400  0.020  1.400
 A0H  C27  N28   single    1.394  0.020  1.394
 A0H  C33  N28   single    1.458  0.020  1.458
 A0H  N28  C29   single    1.449  0.020  1.449
 A0H  C29  C30   single    1.517  0.020  1.517
 A0H  C29  H29   single    0.970  0.020  1.090
 A0H  C29  H29A  single    0.970  0.020  1.090
 A0H  O31  C30   single    1.408  0.020  1.408
 A0H  C30  H30   single    0.970  0.020  1.090
 A0H  C30  H30A  single    0.970  0.020  1.090
 A0H  C32  O31   single    1.409  0.020  1.409
 A0H  C33  C32   single    1.516  0.020  1.516
 A0H  C32  H32   single    0.970  0.020  1.090
 A0H  C32  H32A  single    0.970  0.020  1.090
 A0H  C33  H33   single    0.970  0.020  1.090
 A0H  C33  H33A  single    0.970  0.020  1.090
 A0H  C35  C34   aromatic  1.388  0.020  1.388
 A0H  C34  H34   single    0.930  0.020  1.080
 A0H  C35  H35   single    0.930  0.020  1.080

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
 A0H  N06   C02  C03   106.42  3.000
 A0H  N06   C02  CL    122.15  3.000
 A0H  C03   C02  CL    131.44  3.000
 A0H  H03   C03  N04   122.78  3.000
 A0H  H03   C03  C02   126.98  3.000
 A0H  N04   C03  C02   110.24  3.000
 A0H  C05   N04  C03   105.41  3.000
 A0H  C22   C05  N06   116.97  3.000
 A0H  C22   C05  N04   130.83  3.000
 A0H  N06   C05  N04   112.20  3.000
 A0H  C07   N06  C05   122.36  3.000
 A0H  C07   N06  C02   131.90  3.000
 A0H  C05   N06  C02   105.74  3.000
 A0H  H07   C07  C08   126.04  3.000
 A0H  H07   C07  N06   117.07  3.000
 A0H  C08   C07  N06   116.89  3.000
 A0H  N21   C08  C09   115.37  3.000
 A0H  C09   C08  C07   121.98  3.000
 A0H  N21   C08  C07   122.65  3.000
 A0H  C20   C09  C10   118.15  3.000
 A0H  C10   C09  C08   119.17  3.000
 A0H  C20   C09  C08   122.68  3.000
 A0H  H10   C10  C11   119.41  3.000
 A0H  H10   C10  C09   119.05  3.000
 A0H  C11   C10  C09   121.54  3.000
 A0H  C18   C11  C12   121.29  3.000
 A0H  C12   C11  C10   119.18  3.000
 A0H  C18   C11  C10   119.50  3.000
 A0H  H12A  C12  H12   107.66  3.000
 A0H  H12A  C12  N13   112.12  3.000
 A0H  H12   C12  N13   108.67  3.000
 A0H  H12A  C12  C11   109.05  3.000
 A0H  H12   C12  C11   110.65  3.000
 A0H  N13   C12  C11   108.70  3.000
 A0H  HN13  N13  S14   112.08  3.000
 A0H  HN13  N13  C12   114.35  3.000
 A0H  S14   N13  C12   118.59  3.000
 A0H  O17   S14  C16   108.16  3.000
 A0H  C16   S14  O15   108.02  3.000
 A0H  O17   S14  O15   119.65  3.000
 A0H  C16   S14  N13   106.58  3.000
 A0H  O17   S14  N13   107.00  3.000
 A0H  O15   S14  N13   106.75  3.000
 A0H  H16B  C16  H16A  109.62  3.000
 A0H  H16B  C16  H16   110.45  3.000
 A0H  H16A  C16  H16   110.06  3.000
 A0H  H16B  C16  S14   109.44  3.000
 A0H  H16A  C16  S14   108.03  3.000
 A0H  H16   C16  S14   109.19  3.000
 A0H  H18   C18  C19   120.20  3.000
 A0H  H18   C18  C11   120.17  3.000
 A0H  C19   C18  C11   119.64  3.000
 A0H  H19   C19  C20   119.51  3.000
 A0H  H19   C19  C18   119.93  3.000
 A0H  C20   C19  C18   120.56  3.000
 A0H  H20   C20  C19   118.28  3.000
 A0H  H20   C20  C09   121.11  3.000
 A0H  C19   C20  C09   120.61  3.000
 A0H  C22   N21  C08   120.40  3.000
 A0H  N23   C22  N21   122.29  3.000
 A0H  N23   C22  C05   116.99  3.000
 A0H  N21   C22  C05   120.73  3.000
 A0H  HN23  N23  C24   116.76  3.000
 A0H  HN23  N23  C22   115.89  3.000
 A0H  C24   N23  C22   126.69  3.000
 A0H  C35   C24  C25   118.17  3.000
 A0H  C25   C24  N23   118.77  3.000
 A0H  C35   C24  N23   123.02  3.000
 A0H  H25   C25  C26   119.12  3.000
 A0H  H25   C25  C24   119.72  3.000
 A0H  C26   C25  C24   121.15  3.000
 A0H  H26   C26  C27   120.57  3.000
 A0H  H26   C26  C25   118.00  3.000
 A0H  C27   C26  C25   121.41  3.000
 A0H  C34   C27  N28   122.61  3.000
 A0H  N28   C27  C26   120.51  3.000
 A0H  C34   C27  C26   116.86  3.000
 A0H  C33   N28  C29   111.36  3.000
 A0H  C29   N28  C27   117.99  3.000
 A0H  C33   N28  C27   117.47  3.000
 A0H  H29A  C29  H29   107.07  3.000
 A0H  H29A  C29  C30   109.96  3.000
 A0H  H29   C29  C30   107.57  3.000
 A0H  H29A  C29  N28   111.91  3.000
 A0H  H29   C29  N28   110.00  3.000
 A0H  C30   C29  N28   110.18  3.000
 A0H  H30A  C30  H30   107.94  3.000
 A0H  H30A  C30  O31   107.67  3.000
 A0H  H30   C30  O31   110.47  3.000
 A0H  H30A  C30  C29   109.50  3.000
 A0H  H30   C30  C29   109.17  3.000
 A0H  O31   C30  C29   111.99  3.000
 A0H  C32   O31  C30   110.31  3.000
 A0H  H32A  C32  H32   107.94  3.000
 A0H  H32A  C32  C33   109.47  3.000
 A0H  H32   C32  C33   109.42  3.000
 A0H  H32A  C32  O31   107.62  3.000
 A0H  H32   C32  O31   110.54  3.000
 A0H  C33   C32  O31   111.76  3.000
 A0H  H33A  C33  H33   107.26  3.000
 A0H  H33A  C33  C32   107.65  3.000
 A0H  H33   C33  C32   109.75  3.000
 A0H  H33A  C33  N28   110.90  3.000
 A0H  H33   C33  N28   110.75  3.000
 A0H  C32   C33  N28   110.42  3.000
 A0H  H34   C34  C35   117.22  3.000
 A0H  H34   C34  C27   121.07  3.000
 A0H  C35   C34  C27   121.68  3.000
 A0H  H35   C35  C34   118.81  3.000
 A0H  H35   C35  C24   120.45  3.000
 A0H  C34   C35  C24   120.72  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
 A0H  CONST_01  C05  N04  C03  C02     0.00   0.0  0
 A0H  CONST_02  N04  C05  N06  C02     0.00   0.0  0
 A0H  CONST_03  C22  C05  N06  C02   180.00   0.0  0
 A0H  CONST_04  C08  C07  N06  C02   180.00   0.0  0
 A0H  CONST_05  C05  N06  C02  C03     0.00   0.0  0
 A0H  CONST_06  C07  N06  C02  C03   180.00   0.0  0
 A0H  CONST_07  N06  C05  N04  C03     0.00   0.0  0
 A0H  CONST_08  C22  C05  N04  C03   180.00   0.0  0
 A0H  CONST_09  N06  C02  C03  N04     0.00   0.0  0
 A0H  CONST_10  C07  N06  C05  N04   180.00   0.0  0
 A0H  CONST_11  N21  C22  C05  N04   180.00   0.0  0
 A0H  CONST_12  C08  C07  N06  C05     0.00   0.0  0
 A0H  CONST_13  C08  N21  C22  C05     0.00   0.0  0
 A0H  CONST_14  N21  C22  C05  N06     0.00   0.0  0
 A0H  CONST_15  N21  C08  C07  N06     0.00   0.0  0
 A0H  CONST_16  C09  C08  C07  N06   180.00   0.0  0
 A0H  CONST_17  C22  C05  N06  C07     0.00   0.0  0
 A0H  CONST_18  C22  N21  C08  C07     0.00   0.0  0
 A0H  CONST_19  C20  C09  C08  C07     0.00   0.0  0
 A0H  CONST_20  C10  C09  C08  C07   180.00   0.0  0
 A0H  CONST_21  C19  C20  C09  C08   180.00   0.0  0
 A0H  CONST_22  C11  C10  C09  C08   180.00   0.0  0
 A0H  CONST_23  C22  N21  C08  C09   180.00   0.0  0
 A0H  CONST_24  C18  C19  C20  C09     0.00   0.0  0
 A0H  CONST_25  C18  C11  C10  C09     0.00   0.0  0
 A0H  CONST_26  N21  C08  C09  C10     0.00   0.0  0
 A0H  CONST_27  C19  C20  C09  C10     0.00   0.0  0
 A0H  CONST_28  C19  C18  C11  C10     0.00   0.0  0
 A0H  CONST_29  C20  C09  C10  C11     0.00   0.0  0
 A0H  CONST_30  C20  C19  C18  C11     0.00   0.0  0
 A0H  CONST_31  N21  C08  C09  C20   180.00   0.0  0
 A0H  CONST_32  C27  C34  C35  C24     0.00   0.0  0
 A0H  CONST_33  C27  C26  C25  C24     0.00   0.0  0
 A0H  CONST_34  C34  C35  C24  C25     0.00   0.0  0
 A0H  CONST_35  C34  C27  C26  C25     0.00   0.0  0
 A0H  CONST_36  C35  C24  C25  C26     0.00   0.0  0
 A0H  CONST_37  C35  C34  C27  C26     0.00   0.0  0
 A0H  CONST_38  N28  C27  C26  C25   180.00   0.0  0
 A0H  CONST_39  C35  C34  C27  N28   180.00   0.0  0
 A0H  CONST_40  N04  C03  C02  CL    180.00   0.0  0
 A0H  CONST_41  C05  N06  C02  CL    180.00   0.0  0
 A0H  CONST_42  C07  N06  C02  CL      0.00   0.0  0
 A0H  CONST_43  N23  C22  C05  N04     0.00   0.0  0
 A0H  CONST_44  N23  C22  C05  N06   180.00   0.0  0
 A0H  CONST_45  N23  C22  N21  C08   180.00   0.0  0
 A0H  CONST_46  C12  C11  C10  C09   180.00   0.0  0
 A0H  CONST_47  C19  C18  C11  C12   180.00   0.0  0
 A0H  CONST_48  C34  C35  C24  N23   180.00   0.0  0
 A0H  CONST_49  C26  C25  C24  N23   180.00   0.0  0
 A0H  CONST_50  H07  C07  N06  C02     0.00   0.0  0
 A0H  CONST_51  H03  C03  N04  C05   180.00   0.0  0
 A0H  CONST_52  H20  C20  C09  C08     0.00   0.0  0
 A0H  CONST_53  H10  C10  C09  C08     0.00   0.0  0
 A0H  CONST_54  H19  C19  C20  C09   180.00   0.0  0
 A0H  CONST_55  H18  C18  C11  C10   180.00   0.0  0
 A0H  CONST_56  H34  C34  C35  C24   180.00   0.0  0
 A0H  CONST_57  H26  C26  C25  C24   180.00   0.0  0
 A0H  CONST_58  H35  C35  C24  C25   180.00   0.0  0
 A0H  CONST_59  H25  C25  C26  C27   180.00   0.0  0
 A0H  Var_01    C33  N28  C27  C26   -43.80  30.0  2
 A0H  Var_02    C32  C33  N28  C27   166.19  30.0  1
 A0H  Var_03    C30  C29  N28  C27  -166.44  30.0  1
 A0H  Var_04    O31  C32  C33  N28    55.89  30.0  1
 A0H  Var_05    O31  C30  C29  N28   -56.30  30.0  1
 A0H  Var_06    C33  C32  O31  C30   -58.44  30.0  1
 A0H  Var_07    C24  N23  C22  C05   178.61  30.0  2
 A0H  Var_08    C35  C24  N23  C22    42.30  30.0  2
 A0H  Var_09    N13  C12  C11  C10    89.92  30.0  2
 A0H  Var_10    S14  N13  C12  C11  -170.41  30.0  3
 A0H  Var_11    O15  S14  N13  C12   -45.44  30.0  3
 A0H  Var_12    H16  C16  S14  N13    61.46  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
 A0H  plan-1  C08  0.020
 A0H  plan-1  C09  0.020
 A0H  plan-1  C10  0.020
 A0H  plan-1  C11  0.020
 A0H  plan-1  C12  0.020
 A0H  plan-1  C18  0.020
 A0H  plan-1  C19  0.020
 A0H  plan-1  C20  0.020
 A0H  plan-1  H10  0.020
 A0H  plan-1  H18  0.020
 A0H  plan-1  H19  0.020
 A0H  plan-1  H20  0.020
 A0H  plan-2  N23  0.020
 A0H  plan-2  C24  0.020
 A0H  plan-2  C25  0.020
 A0H  plan-2  C26  0.020
 A0H  plan-2  C27  0.020
 A0H  plan-2  N28  0.020
 A0H  plan-2  C34  0.020
 A0H  plan-2  C35  0.020
 A0H  plan-2  H25  0.020
 A0H  plan-2  H26  0.020
 A0H  plan-2  H34  0.020
 A0H  plan-2  H35  0.020
 A0H  plan-3  CL   0.020
 A0H  plan-3  C02  0.020
 A0H  plan-3  C03  0.020
 A0H  plan-3  N04  0.020
 A0H  plan-3  C05  0.020
 A0H  plan-3  N06  0.020
 A0H  plan-3  C07  0.020
 A0H  plan-3  C08  0.020
 A0H  plan-3  C09  0.020
 A0H  plan-3  N21  0.020
 A0H  plan-3  C22  0.020
 A0H  plan-3  N23  0.020
 A0H  plan-3  H03  0.020
 A0H  plan-3  H07  0.020

