# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 09:10:50 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: 4-{6-(tert-butylsulfonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl}-6-chloropyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CCOc2cc3ncc(n3cc2[S](=O)(=O)C(C)(C)C)c4cc(N)nc(Cl)c4)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
 9XA  9XA  4-{6-(tert-butylsulfonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl}-6-chloropyridin-2-amine  ligand  65  34  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9XA
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
 9XA  C2    C   CR56  0   0.564  -0.9664   2.5042   0.7559
 9XA  C3    C   CR16  0  -0.547   0.4136   2.3275   0.9609
 9XA  C11   C   CH2   0  -0.198   3.1665   1.8258   1.3400
 9XA  C12   C   CH2   0  -0.301   4.5456   1.2056   1.3506
 9XA  C14   C   CR6   0   0.173  -4.1754   1.0780  -0.2022
 9XA  C15   C   CH2   0  -0.298   5.6507   1.9528  -0.6554
 9XA  C16   C   CH2   0  -0.320   5.9554   1.5729  -2.1004
 9XA  C18   C   CH2   0  -0.323   6.0541  -0.7202  -1.4957
 9XA  C19   C   CH2   0  -0.285   5.7578  -0.3680  -0.0427
 9XA  C20   C   CR16  0  -0.452  -5.4107   1.2736   0.3904
 9XA  C21   C   CR6   0   0.496  -6.5159   0.5426  -0.0757
 9XA  C23   C   CR6   0   0.170  -5.2170  -0.5213  -1.5962
 9XA  C24   C   CR16  0  -0.387  -4.0637   0.1469  -1.2466
 9XA  C27   C   CH3   0  -0.527   8.1170   0.4946  -1.8962
 9XA  N1    N   N     0  -0.602  -1.7344   1.4211   0.3542
 9XA  C4    C   CR6   0   0.562   0.9767   1.0910   0.7829
 9XA  C5    C   CR6   0  -0.417   0.1261  -0.0090   0.4254
 9XA  C6    C   CR16  0   0.093  -1.2035   0.1873   0.2203
 9XA  C7    C   CR5   0   0.268  -3.0420   1.8732   0.2395
 9XA  C8    C   CR15  0  -0.223  -2.9687   3.1977   0.5838
 9XA  N9    N   N     0  -0.471  -1.7077   3.5837   0.8910
 9XA  O10   O   O2    0  -0.434   2.2601   0.8114   0.9266
 9XA  N13   N   NT    0  -0.410   4.9841   0.8561   0.0186
 9XA  N17   N   NT    0  -0.404   6.7160   0.3427  -2.2327
 9XA  N22   N   N     0  -0.452  -6.3996  -0.3589  -1.0557
 9XA  CL25  CL  CL    0  -0.114  -5.1314  -1.6915  -2.8806
 9XA  N26   N   NH2   0  -0.836  -7.7506   0.7378   0.4360
 9XA  S28   S   S     0   1.235   0.7140  -1.6768   0.1710
 9XA  O29   O   OS    0  -0.667  -0.3520  -2.3553  -0.5722
 9XA  O30   O   OS    0  -0.638   2.0419  -1.6392  -0.4284
 9XA  C31   C   CT    0  -0.273   0.8090  -2.4715   1.8212
 9XA  C32   C   CH3   0  -0.648   1.3082  -3.8898   1.5414
 9XA  C33   C   CH3   0  -0.643   1.7877  -1.7236   2.7153
 9XA  C34   C   CH3   0  -0.650  -0.5859  -2.4939   2.4331
 9XA  H1    H   HCR6  0   0.309   0.9887   3.1939   1.2530
 9XA  H2    H   HCH2  0   0.241   2.8990   2.1869   2.3384
 9XA  H3    H   HCH2  0   0.236   3.1217   2.6758   0.6506
 9XA  H4    H   HCH2  0   0.219   5.2323   1.9043   1.8524
 9XA  H5    H   HCH2  0   0.245   4.5196   0.3085   1.9740
 9XA  H6    H   HCH2  0   0.194   6.5748   2.2532  -0.1305
 9XA  H7    H   HCH2  0   0.234   4.9988   2.8308  -0.6565
 9XA  H8    H   HCH2  0   0.227   5.0065   1.4490  -2.6333
 9XA  H9    H   HCH2  0   0.234   6.4967   2.3854  -2.5904
 9XA  H10   H   HCH2  0   0.233   6.6642  -1.6256  -1.5412
 9XA  H11   H   HCH2  0   0.227   5.1036  -0.9421  -1.9923
 9XA  H12   H   HCH2  0   0.236   5.1703  -1.1754   0.4005
 9XA  H13   H   HCH2  0   0.188   6.6962  -0.3043   0.5355
 9XA  H14   H   HCR6  0   0.275  -5.5255   1.9659   1.2137
 9XA  H15   H   HCR6  0   0.293  -3.1449  -0.0084  -1.7928
 9XA  H16   H   HCH3  0   0.230   8.6408  -0.4449  -2.0815
 9XA  H17   H   HCH3  0   0.230   8.5640   1.2541  -2.5402
 9XA  H18   H   HCH3  0   0.200   8.3211   0.7868  -0.8580
 9XA  H19   H   HCR6  0   0.341  -1.8764  -0.6164  -0.0371
 9XA  H20   H   HCR5  0   0.276  -3.7914   3.8972   0.5898
 9XA  H23   H   HNH2  0   0.402  -7.8482   1.2309   1.3066
 9XA  H24   H   HNH2  0   0.394  -8.4618   0.0554   0.2346
 9XA  H25   H   HCH3  0   0.254   2.3122  -3.8922   1.1190
 9XA  H26   H   HCH3  0   0.261   1.3458  -4.4288   2.4883
 9XA  H27   H   HCH3  0   0.253   0.6419  -4.4378   0.8760
 9XA  H28   H   HCH3  0   0.246   1.4275  -0.7321   2.9862
 9XA  H29   H   HCH3  0   0.258   1.8972  -2.2911   3.6404
 9XA  H30   H   HCH3  0   0.258   2.7737  -1.6330   2.2638
 9XA  H31   H   HCH3  0   0.256  -1.3053  -3.0182   1.8061
 9XA  H32   H   HCH3  0   0.261  -0.5306  -3.0205   3.3868
 9XA  H33   H   HCH3  0   0.250  -0.9624  -1.4918   2.6411

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
 9XA  C27   N17  single    1.449  0.020  1.449
 9XA  N17   C18  single    1.453  0.020  1.453
 9XA  N17   C16  single    1.452  0.020  1.452
 9XA  C18   C19  single    1.524  0.020  1.524
 9XA  C16   C15  single    1.525  0.020  1.525
 9XA  C12   C11  single    1.512  0.020  1.512
 9XA  C12   N13  single    1.445  0.020  1.445
 9XA  C19   N13  single    1.449  0.020  1.449
 9XA  O10   C11  single    1.422  0.020  1.422
 9XA  O10   C4   single    1.321  0.020  1.321
 9XA  C3    C4   aromatic  1.370  0.020  1.370
 9XA  C3    C2   aromatic  1.406  0.020  1.406
 9XA  O30   S28  double    1.457  0.020  1.457
 9XA  N13   C15  single    1.450  0.020  1.450
 9XA  C4    C5   aromatic  1.436  0.020  1.436
 9XA  N9    C2   aromatic  1.316  0.020  1.316
 9XA  N9    C8   aromatic  1.354  0.020  1.354
 9XA  C2    N1   aromatic  1.387  0.020  1.387
 9XA  C5    S28  single    1.787  0.020  1.787
 9XA  C5    C6   aromatic  1.360  0.020  1.360
 9XA  C8    C7   aromatic  1.370  0.020  1.370
 9XA  N1    C6   aromatic  1.350  0.020  1.350
 9XA  N1    C7   aromatic  1.388  0.020  1.388
 9XA  O29   S28  double    1.466  0.020  1.466
 9XA  S28   C31  single    1.834  0.020  1.834
 9XA  C7    C14  single    1.453  0.020  1.453
 9XA  C24   C14  aromatic  1.404  0.020  1.404
 9XA  C24   C23  aromatic  1.378  0.020  1.378
 9XA  CL25  C23  single    1.740  0.020  1.740
 9XA  C14   C20  aromatic  1.384  0.020  1.384
 9XA  C23   N22  aromatic  1.310  0.020  1.310
 9XA  C31   C34  single    1.523  0.020  1.523
 9XA  C31   C32  single    1.529  0.020  1.529
 9XA  C31   C33  single    1.522  0.020  1.522
 9XA  C20   C21  aromatic  1.405  0.020  1.405
 9XA  N22   C21  aromatic  1.337  0.020  1.337
 9XA  C21   N26  single    1.351  0.020  1.351
 9XA  C3    H1   single    0.930  0.020  1.080
 9XA  C11   H2   single    0.970  0.020  1.090
 9XA  C11   H3   single    0.970  0.020  1.090
 9XA  C12   H4   single    0.970  0.020  1.090
 9XA  C12   H5   single    0.970  0.020  1.090
 9XA  C15   H6   single    0.970  0.020  1.090
 9XA  C15   H7   single    0.970  0.020  1.090
 9XA  C16   H8   single    0.970  0.020  1.090
 9XA  C16   H9   single    0.970  0.020  1.090
 9XA  C18   H10  single    0.970  0.020  1.090
 9XA  C18   H11  single    0.970  0.020  1.090
 9XA  C19   H12  single    0.970  0.020  1.090
 9XA  C19   H13  single    0.970  0.020  1.090
 9XA  C20   H14  single    0.930  0.020  1.080
 9XA  C24   H15  single    0.930  0.020  1.080
 9XA  C27   H16  single    0.970  0.020  1.090
 9XA  C27   H17  single    0.970  0.020  1.090
 9XA  C27   H18  single    0.970  0.020  1.090
 9XA  C6    H19  single    0.930  0.020  1.080
 9XA  C8    H20  single    0.930  0.020  1.080
 9XA  N26   H23  single    0.890  0.020  1.040
 9XA  N26   H24  single    0.890  0.020  1.040
 9XA  C32   H25  single    0.970  0.020  1.090
 9XA  C32   H26  single    0.970  0.020  1.090
 9XA  C32   H27  single    0.970  0.020  1.090
 9XA  C33   H28  single    0.970  0.020  1.090
 9XA  C33   H29  single    0.970  0.020  1.090
 9XA  C33   H30  single    0.970  0.020  1.090
 9XA  C34   H31  single    0.970  0.020  1.090
 9XA  C34   H32  single    0.970  0.020  1.090
 9XA  C34   H33  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
 9XA  N9    C2   N1   110.99  3.000
 9XA  N1    C2   C3   119.17  3.000
 9XA  N9    C2   C3   129.84  3.000
 9XA  H1    C3   C4   122.69  3.000
 9XA  H1    C3   C2   117.46  3.000
 9XA  C4    C3   C2   119.85  3.000
 9XA  H3    C11  H2   107.94  3.000
 9XA  H3    C11  O10  110.15  3.000
 9XA  H2    C11  O10  110.16  3.000
 9XA  H3    C11  C12  111.10  3.000
 9XA  H2    C11  C12  110.59  3.000
 9XA  O10   C11  C12  106.91  3.000
 9XA  H5    C12  H4   106.01  3.000
 9XA  H5    C12  N13  109.54  3.000
 9XA  H4    C12  N13  112.61  3.000
 9XA  H5    C12  C11  108.60  3.000
 9XA  H4    C12  C11  108.17  3.000
 9XA  N13   C12  C11  111.69  3.000
 9XA  C7    C14  C24  121.80  3.000
 9XA  C24   C14  C20  118.90  3.000
 9XA  C7    C14  C20  119.26  3.000
 9XA  H7    C15  H6   106.31  3.000
 9XA  H7    C15  N13  109.50  3.000
 9XA  H6    C15  N13  111.69  3.000
 9XA  H7    C15  C16  108.56  3.000
 9XA  H6    C15  C16  110.55  3.000
 9XA  N13   C15  C16  110.12  3.000
 9XA  H9    C16  H8   107.17  3.000
 9XA  H9    C16  N17  109.25  3.000
 9XA  H8    C16  N17  108.28  3.000
 9XA  H9    C16  C15  109.80  3.000
 9XA  H8    C16  C15  108.43  3.000
 9XA  N17   C16  C15  113.70  3.000
 9XA  H11   C18  H10  107.32  3.000
 9XA  H11   C18  N17  108.28  3.000
 9XA  H10   C18  N17  109.31  3.000
 9XA  H11   C18  C19  108.08  3.000
 9XA  H10   C18  C19  109.86  3.000
 9XA  N17   C18  C19  113.77  3.000
 9XA  H13   C19  H12  106.69  3.000
 9XA  H13   C19  N13  112.51  3.000
 9XA  H12   C19  N13  108.66  3.000
 9XA  H13   C19  C18  110.33  3.000
 9XA  H12   C19  C18  108.70  3.000
 9XA  N13   C19  C18  109.83  3.000
 9XA  H14   C20  C21  120.14  3.000
 9XA  H14   C20  C14  120.73  3.000
 9XA  C21   C20  C14  119.13  3.000
 9XA  N26   C21  N22  117.05  3.000
 9XA  N26   C21  C20  121.22  3.000
 9XA  N22   C21  C20  121.72  3.000
 9XA  CL25  C23  N22  115.62  3.000
 9XA  N22   C23  C24  126.20  3.000
 9XA  CL25  C23  C24  118.18  3.000
 9XA  H15   C24  C23  120.93  3.000
 9XA  H15   C24  C14  122.64  3.000
 9XA  C23   C24  C14  116.35  3.000
 9XA  H18   C27  H17  107.26  3.000
 9XA  H18   C27  H16  107.48  3.000
 9XA  H17   C27  H16  107.59  3.000
 9XA  H18   C27  N17  115.30  3.000
 9XA  H17   C27  N17  109.39  3.000
 9XA  H16   C27  N17  109.54  3.000
 9XA  C7    N1   C6   131.29  3.000
 9XA  C7    N1   C2   106.92  3.000
 9XA  C6    N1   C2   121.65  3.000
 9XA  O10   C4   C5   116.13  3.000
 9XA  C5    C4   C3   118.70  3.000
 9XA  O10   C4   C3   125.17  3.000
 9XA  S28   C5   C6   115.79  3.000
 9XA  C6    C5   C4   120.42  3.000
 9XA  S28   C5   C4   123.76  3.000
 9XA  H19   C6   C5   122.56  3.000
 9XA  H19   C6   N1   117.33  3.000
 9XA  C5    C6   N1   120.11  3.000
 9XA  C8    C7   N1   104.10  3.000
 9XA  N1    C7   C14  125.56  3.000
 9XA  C8    C7   C14  130.31  3.000
 9XA  H20   C8   N9   121.57  3.000
 9XA  H20   C8   C7   125.92  3.000
 9XA  N9    C8   C7   112.48  3.000
 9XA  C8    N9   C2   105.51  3.000
 9XA  C4    O10  C11  119.99  3.000
 9XA  C19   N13  C15  111.95  3.000
 9XA  C15   N13  C12  112.65  3.000
 9XA  C19   N13  C12  113.91  3.000
 9XA  C27   N17  C18  113.54  3.000
 9XA  C18   N17  C16  109.56  3.000
 9XA  C27   N17  C16  113.36  3.000
 9XA  C23   N22  C21  117.68  3.000
 9XA  H24   N26  H23  115.95  3.000
 9XA  H24   N26  C21  118.18  3.000
 9XA  H23   N26  C21  119.19  3.000
 9XA  C31   S28  O30  109.52  3.000
 9XA  C31   S28  O29  107.06  3.000
 9XA  O30   S28  O29  117.77  3.000
 9XA  C31   S28  C5   107.06  3.000
 9XA  O29   S28  C5   105.36  3.000
 9XA  O30   S28  C5   109.53  3.000
 9XA  C34   C31  C33  111.10  3.000
 9XA  C33   C31  C32  110.69  3.000
 9XA  C34   C31  C32  111.02  3.000
 9XA  C33   C31  S28  110.43  3.000
 9XA  C32   C31  S28  104.72  3.000
 9XA  C34   C31  S28  108.68  3.000
 9XA  H27   C32  H26  107.63  3.000
 9XA  H27   C32  H25  109.02  3.000
 9XA  H26   C32  H25  107.70  3.000
 9XA  H27   C32  C31  112.24  3.000
 9XA  H26   C32  C31  108.11  3.000
 9XA  H25   C32  C31  111.95  3.000
 9XA  H30   C33  H29  107.71  3.000
 9XA  H30   C33  H28  109.09  3.000
 9XA  H29   C33  H28  107.21  3.000
 9XA  H30   C33  C31  112.32  3.000
 9XA  H29   C33  C31  107.89  3.000
 9XA  H28   C33  C31  112.38  3.000
 9XA  H33   C34  H32  107.12  3.000
 9XA  H33   C34  H31  108.92  3.000
 9XA  H32   C34  H31  107.73  3.000
 9XA  H33   C34  C31  112.29  3.000
 9XA  H32   C34  C31  108.17  3.000
 9XA  H31   C34  C31  112.38  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
 9XA  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 9XA  CONST_02  C7    C8   N9   C2      0.00   0.0  0
 9XA  CONST_03  C5    C6   N1   C2      0.00   0.0  0
 9XA  CONST_04  C8    C7   N1   C2      0.00   0.0  0
 9XA  CONST_05  C14   C7   N1   C2    180.00   0.0  0
 9XA  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 9XA  CONST_07  C8    N9   C2   C3    180.00   0.0  0
 9XA  CONST_08  C6    N1   C2   C3      0.00   0.0  0
 9XA  CONST_09  C7    N1   C2   C3    180.00   0.0  0
 9XA  CONST_10  N9    C8   C7   C14   180.00   0.0  0
 9XA  CONST_11  C6    N1   C7   C14     0.00   0.0  0
 9XA  CONST_12  N22   C23  C24  C14     0.00   0.0  0
 9XA  CONST_13  N22   C21  C20  C14     0.00   0.0  0
 9XA  CONST_16  C23   C24  C14  C20     0.00   0.0  0
 9XA  CONST_17  C23   N22  C21  C20     0.00   0.0  0
 9XA  CONST_18  C7    C14  C20  C21   180.00   0.0  0
 9XA  CONST_19  C24   C14  C20  C21     0.00   0.0  0
 9XA  CONST_20  C24   C23  N22  C21     0.00   0.0  0
 9XA  CONST_21  C7    C14  C24  C23   180.00   0.0  0
 9XA  CONST_24  C4    C3   C2   N1      0.00   0.0  0
 9XA  CONST_25  C8    N9   C2   N1      0.00   0.0  0
 9XA  CONST_26  C4    C5   C6   N1      0.00   0.0  0
 9XA  CONST_27  N9    C8   C7   N1      0.00   0.0  0
 9XA  CONST_28  N9    C2   C3   C4    180.00   0.0  0
 9XA  CONST_29  C7    N1   C6   C5    180.00   0.0  0
 9XA  CONST_30  N9    C2   N1   C6    180.00   0.0  0
 9XA  CONST_31  C8    C7   N1   C6    180.00   0.0  0
 9XA  CONST_32  N9    C2   N1   C7      0.00   0.0  0
 9XA  CONST_33  O10   C4   C3   C2    180.00   0.0  0
 9XA  CONST_34  S28   C5   C4   C3    180.00   0.0  0
 9XA  CONST_35  CL25  C23  C24  C14   180.00   0.0  0
 9XA  CONST_36  N26   C21  C20  C14   180.00   0.0  0
 9XA  CONST_37  CL25  C23  N22  C21   180.00   0.0  0
 9XA  CONST_38  N26   C21  N22  C23   180.00   0.0  0
 9XA  CONST_39  S28   C5   C6   N1    180.00   0.0  0
 9XA  CONST_40  O10   C4   C5   C6    180.00   0.0  0
 9XA  CONST_41  H20   C8   N9   C2    180.00   0.0  0
 9XA  CONST_42  H19   C6   N1   C2    180.00   0.0  0
 9XA  CONST_43  H15   C24  C14  C20   180.00   0.0  0
 9XA  CONST_44  H14   C20  C14  C24   180.00   0.0  0
 9XA  CONST_45  H1    C3   C2   N1    180.00   0.0  0
 9XA  CONST_47  H24   N26  C21  C20   180.00   0.0  0
 9XA  Var_01    C18   N17  C16  C15    52.60  30.0  1
 9XA  Var_02    C18   C19  N13  C15   -56.26  30.0  1
 9XA  Var_03    C19   C18  N17  C16   -52.97  30.0  1
 9XA  Var_04    C19   N13  C15  C16    56.10  30.0  1
 9XA  Var_05    N17   C18  C19  N13    55.31  30.0  1
 9XA  Var_06    N17   C16  C15  N13   -54.77  30.0  1
 9XA  Var_07    C5    C4   O10  C11  -177.08  30.0  2
 9XA  Var_08    O30   S28  C5   C4    -34.85  30.0  2
 9XA  Var_09    H16   C27  N17  C16  -176.18  30.0  3
 9XA  Var_10    C34   C31  S28  C5     61.02  30.0  3
 9XA  Var_11    N13   C12  C11  O10    66.49  30.0  2
 9XA  Var_12    H2    C11  O10  C4     62.12  30.0  3
 9XA  Var_13    H31   C34  C31  S28    57.88  30.0  3
 9XA  Var_14    H25   C32  C31  S28    63.86  30.0  3
 9XA  Var_15    H28   C33  C31  S28    68.28  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
 9XA  plan-1  C14   0.020
 9XA  plan-1  C20   0.020
 9XA  plan-1  C21   0.020
 9XA  plan-1  C23   0.020
 9XA  plan-1  C24   0.020
 9XA  plan-1  C7    0.020
 9XA  plan-1  N22   0.020
 9XA  plan-1  CL25  0.020
 9XA  plan-1  N26   0.020
 9XA  plan-1  H14   0.020
 9XA  plan-1  H15   0.020
 9XA  plan-2  C2    0.020
 9XA  plan-2  C3    0.020
 9XA  plan-2  C14   0.020
 9XA  plan-2  N1    0.020
 9XA  plan-2  C4    0.020
 9XA  plan-2  C5    0.020
 9XA  plan-2  C6    0.020
 9XA  plan-2  C7    0.020
 9XA  plan-2  C8    0.020
 9XA  plan-2  N9    0.020
 9XA  plan-2  O10   0.020
 9XA  plan-2  S28   0.020
 9XA  plan-2  H1    0.020
 9XA  plan-2  H19   0.020
 9XA  plan-2  H20   0.020
 9XA  plan-3  C21   0.020
 9XA  plan-3  N26   0.020
 9XA  plan-3  H23   0.020
 9XA  plan-3  H24   0.020

