# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 07:52:59 2022
#   Inital geometry file: a 138 line input string
#   Ligand name: N-[2-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)ethanesulfonyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1nc(N)nc(N)c1OCCCOc2ccccc2CC[S](=O)(=O)NC(C)=O
#
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
 GXC  GXC  "N-[2-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)ethanesulfonyl]acetamide"
  ligand  57  30  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GXC
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
 GXC  C10   C  CR6   0   0.126  -5.1235  -1.5398  13.2878
 GXC  C13   C  CH2   0  -0.499  -3.7722   0.3924  10.5072
 GXC  C17   C  CR16  0  -0.377  -1.5130   2.8571  13.2133
 GXC  C20   C  CR16  0  -0.285   0.8658   1.6780  13.9881
 GXC  C21   C  CR6   0   0.010   0.1152   1.0783  12.9864
 GXC  C22   C  CH2   0  -0.521   0.6187  -0.1640  12.3031
 GXC  C28   C  C     0   0.543   4.0321   0.0736   8.9939
 GXC  C01   C  CH3   0  -0.668  -1.8779  -1.5821  14.6567
 GXC  C02   C  CH2   0  -0.504  -3.2126  -0.8519  14.7864
 GXC  C03   C  CR6   0   0.225  -4.3726  -1.7341  14.4272
 GXC  N04   N  N     0  -0.499  -4.6390  -2.7338  15.2779
 GXC  C05   C  CR6   0   0.508  -5.6563  -3.5300  14.9717
 GXC  N06   N  NH2   0  -0.825  -5.8923  -4.5813  15.7991
 GXC  N07   N  N     0  -0.500  -6.4587  -3.4155  13.9120
 GXC  C08   C  CR6   0   0.434  -6.2020  -2.4250  13.0676
 GXC  N09   N  NH2   0  -0.824  -6.9878  -2.2977  11.9799
 GXC  O11   O  O2    0  -0.495  -4.8945  -0.5244  12.4041
 GXC  C12   C  CH2   0  -0.175  -4.0242  -0.8585  11.3230
 GXC  C14   C  CH2   0  -0.193  -3.0835   1.4994  11.2787
 GXC  O15   O  O2    0  -0.476  -1.7889   1.0423  11.6394
 GXC  C16   C  CR6   0   0.370  -1.0955   1.6760  12.6041
 GXC  C18   C  CR16  0  -0.250  -0.7414   3.4329  14.2156
 GXC  C19   C  CR16  0  -0.269   0.4493   2.8478  14.6120
 GXC  C23   C  CH2   0  -0.611   1.3803   0.2249  11.0346
 GXC  S24   S  S     0   1.376   1.9437  -1.2221  10.1483
 GXC  O25   O  OS    0  -0.654   0.8126  -1.8738   9.5112
 GXC  O26   O  OS    0  -0.639   2.8160  -2.0027  11.0038
 GXC  N27   N  NC1   0  -0.788   2.8267  -0.5858   8.8690
 GXC  C29   C  CH3   0  -0.776   4.6162   0.5106   7.6811
 GXC  O30   O  O     0  -0.429   4.5392   0.2782  10.0722
 GXC  H132  H  HCH2  0   0.249  -3.1771   0.1198   9.6322
 GXC  H131  H  HCH2  0   0.248  -4.7196   0.7825  10.1267
 GXC  H171  H  HCR6  0   0.278  -2.4328   3.3425  12.9172
 GXC  H201  H  HCR6  0   0.251   1.7981   1.2120  14.2859
 GXC  H221  H  HCH2  0   0.275   1.2877  -0.6980  12.9784
 GXC  H222  H  HCH2  0   0.277  -0.2016  -0.8387  12.0588
 GXC  H012  H  HCH3  0   0.235  -1.0562  -0.9321  14.9562
 GXC  H011  H  HCH3  0   0.230  -1.8534  -2.4708  15.2867
 GXC  H013  H  HCH3  0   0.230  -1.6951  -1.8943  13.6279
 GXC  H021  H  HCH2  0   0.247  -3.3451  -0.5262  15.8210
 GXC  H022  H  HCH2  0   0.249  -3.2065   0.0478  14.1719
 GXC  H062  H  HNH2  0   0.384  -5.4812  -4.5477  16.7162
 GXC  H061  H  HNH2  0   0.384  -6.7914  -5.0278  15.7399
 GXC  H092  H  HNH2  0   0.391  -7.8404  -2.8313  11.9511
 GXC  H091  H  HNH2  0   0.399  -6.9839  -1.4348  11.4634
 GXC  H121  H  HCH2  0   0.229  -3.0850  -1.2686  11.7083
 GXC  H122  H  HCH2  0   0.232  -4.4808  -1.6282  10.6911
 GXC  H142  H  HCH2  0   0.241  -3.0060   2.4019  10.6634
 GXC  H141  H  HCH2  0   0.230  -3.6650   1.7575  12.1684
 GXC  H181  H  HCR6  0   0.256  -1.0820   4.3483  14.6822
 GXC  H191  H  HCR6  0   0.250   1.0499   3.2925  15.3940
 GXC  H232  H  HCH2  0   0.313   0.7565   0.7844  10.3364
 GXC  H231  H  HCH2  0   0.312   2.2602   0.8210  11.2778
 GXC  H271  H  HNC1  0   0.447   2.3989  -0.6966   7.9566
 GXC  H291  H  HCH3  0   0.274   5.5720   1.0006   7.8431
 GXC  H293  H  HCH3  0   0.278   4.7582  -0.3423   7.0167
 GXC  H292  H  HCH3  0   0.279   3.9414   1.2059   7.1798

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
 GXC  C02  C01   single    1.527  0.020  1.527
 GXC  C03  C02   single    1.501  0.020  1.501
 GXC  N04  C03   aromatic  1.339  0.020  1.339
 GXC  C05  N04   aromatic  1.328  0.020  1.328
 GXC  N06  C05   single    1.358  0.020  1.358
 GXC  N07  C05   aromatic  1.334  0.020  1.334
 GXC  C08  N07   aromatic  1.327  0.020  1.327
 GXC  N09  C08   single    1.348  0.020  1.348
 GXC  C10  C08   aromatic  1.413  0.020  1.413
 GXC  O11  C10   single    1.365  0.020  1.365
 GXC  C12  O11   single    1.427  0.020  1.427
 GXC  C13  C12   single    1.515  0.020  1.515
 GXC  C14  C13   single    1.515  0.020  1.515
 GXC  O15  C14   single    1.420  0.020  1.420
 GXC  C16  O15   single    1.346  0.020  1.346
 GXC  C17  C16   aromatic  1.393  0.020  1.393
 GXC  C18  C17   aromatic  1.390  0.020  1.390
 GXC  C19  C18   aromatic  1.385  0.020  1.385
 GXC  C20  C19   aromatic  1.390  0.020  1.390
 GXC  C21  C20   aromatic  1.388  0.020  1.388
 GXC  C22  C21   single    1.505  0.020  1.505
 GXC  C23  C22   single    1.530  0.020  1.530
 GXC  S24  C23   single    1.788  0.020  1.788
 GXC  O25  S24   double    1.453  0.020  1.453
 GXC  O26  S24   double    1.450  0.020  1.450
 GXC  N27  S24   single    1.680  0.020  1.680
 GXC  C28  N27   single    1.380  0.020  1.380
 GXC  C29  C28   single    1.502  0.020  1.502
 GXC  O30  C28   double    1.209  0.020  1.209
 GXC  C03  C10   aromatic  1.378  0.020  1.378
 GXC  C16  C21   aromatic  1.403  0.020  1.403
 GXC  C13  H132  single    0.970  0.020  1.090
 GXC  C13  H131  single    0.970  0.020  1.090
 GXC  C17  H171  single    0.930  0.020  1.080
 GXC  C20  H201  single    0.930  0.020  1.080
 GXC  C22  H221  single    0.970  0.020  1.090
 GXC  C22  H222  single    0.970  0.020  1.090
 GXC  C01  H012  single    0.970  0.020  1.090
 GXC  C01  H011  single    0.970  0.020  1.090
 GXC  C01  H013  single    0.970  0.020  1.090
 GXC  C02  H021  single    0.970  0.020  1.090
 GXC  C02  H022  single    0.970  0.020  1.090
 GXC  N06  H062  single    0.890  0.020  1.040
 GXC  N06  H061  single    0.890  0.020  1.040
 GXC  N09  H092  single    0.890  0.020  1.040
 GXC  N09  H091  single    0.890  0.020  1.040
 GXC  C12  H121  single    0.970  0.020  1.090
 GXC  C12  H122  single    0.970  0.020  1.090
 GXC  C14  H142  single    0.970  0.020  1.090
 GXC  C14  H141  single    0.970  0.020  1.090
 GXC  C18  H181  single    0.930  0.020  1.080
 GXC  C19  H191  single    0.930  0.020  1.080
 GXC  C23  H232  single    0.970  0.020  1.090
 GXC  C23  H231  single    0.970  0.020  1.090
 GXC  N27  H271  single    0.860  0.020  1.020
 GXC  C29  H291  single    0.970  0.020  1.090
 GXC  C29  H293  single    0.970  0.020  1.090
 GXC  C29  H292  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
 GXC  O11   C10  C08   119.55  3.000
 GXC  O11   C10  C03   123.27  3.000
 GXC  C08   C10  C03   117.16  3.000
 GXC  H131  C13  H132  106.40  3.000
 GXC  H131  C13  C14   108.09  3.000
 GXC  H132  C13  C14   110.03  3.000
 GXC  H131  C13  C12   109.76  3.000
 GXC  H132  C13  C12   108.42  3.000
 GXC  C14   C13  C12   113.88  3.000
 GXC  H171  C17  C18   118.93  3.000
 GXC  H171  C17  C16   121.05  3.000
 GXC  C18   C17  C16   120.02  3.000
 GXC  H201  C20  C19   119.76  3.000
 GXC  H201  C20  C21   118.52  3.000
 GXC  C19   C20  C21   121.71  3.000
 GXC  C16   C21  C22   121.11  3.000
 GXC  C16   C21  C20   118.63  3.000
 GXC  C22   C21  C20   120.24  3.000
 GXC  H222  C22  H221  107.30  3.000
 GXC  H222  C22  C23   110.26  3.000
 GXC  H221  C22  C23   109.43  3.000
 GXC  H222  C22  C21   111.17  3.000
 GXC  H221  C22  C21   109.17  3.000
 GXC  C23   C22  C21   109.47  3.000
 GXC  O30   C28  C29   124.56  3.000
 GXC  O30   C28  N27   121.87  3.000
 GXC  C29   C28  N27   113.56  3.000
 GXC  H013  C01  H011  107.95  3.000
 GXC  H013  C01  H012  107.68  3.000
 GXC  H011  C01  H012  108.10  3.000
 GXC  H013  C01  C02   111.32  3.000
 GXC  H011  C01  C02   111.13  3.000
 GXC  H012  C01  C02   110.52  3.000
 GXC  H022  C02  H021  106.77  3.000
 GXC  H022  C02  C03   110.77  3.000
 GXC  H021  C02  C03   107.94  3.000
 GXC  H022  C02  C01   110.01  3.000
 GXC  H021  C02  C01   109.21  3.000
 GXC  C03   C02  C01   111.97  3.000
 GXC  N04   C03  C02   116.13  3.000
 GXC  N04   C03  C10   121.46  3.000
 GXC  C02   C03  C10   122.41  3.000
 GXC  C05   N04  C03   116.97  3.000
 GXC  N07   C05  N06   116.47  3.000
 GXC  N07   C05  N04   126.34  3.000
 GXC  N06   C05  N04   117.18  3.000
 GXC  H061  N06  H062  115.72  3.000
 GXC  H061  N06  C05   117.59  3.000
 GXC  H062  N06  C05   117.30  3.000
 GXC  C08   N07  C05   116.95  3.000
 GXC  N09   C08  N07   118.12  3.000
 GXC  N09   C08  C10   120.78  3.000
 GXC  N07   C08  C10   121.09  3.000
 GXC  H091  N09  H092  116.34  3.000
 GXC  H091  N09  C08   119.55  3.000
 GXC  H092  N09  C08   117.84  3.000
 GXC  C12   O11  C10   114.73  3.000
 GXC  H122  C12  H121  107.30  3.000
 GXC  H122  C12  O11   110.31  3.000
 GXC  H121  C12  O11   110.13  3.000
 GXC  H122  C12  C13   109.81  3.000
 GXC  H121  C12  C13   110.86  3.000
 GXC  O11   C12  C13   108.43  3.000
 GXC  H141  C14  H142  107.47  3.000
 GXC  H141  C14  O15   110.74  3.000
 GXC  H142  C14  O15   110.10  3.000
 GXC  H141  C14  C13   110.19  3.000
 GXC  H142  C14  C13   110.38  3.000
 GXC  O15   C14  C13   107.98  3.000
 GXC  C16   O15  C14   120.01  3.000
 GXC  O15   C16  C21   116.04  3.000
 GXC  C21   C16  C17   120.04  3.000
 GXC  O15   C16  C17   123.92  3.000
 GXC  H181  C18  C19   120.30  3.000
 GXC  H181  C18  C17   119.12  3.000
 GXC  C19   C18  C17   120.58  3.000
 GXC  H191  C19  C18   120.71  3.000
 GXC  H191  C19  C20   120.28  3.000
 GXC  C18   C19  C20   119.01  3.000
 GXC  H231  C23  H232  108.90  3.000
 GXC  H231  C23  S24   107.38  3.000
 GXC  H232  C23  S24   106.14  3.000
 GXC  H231  C23  C22   110.84  3.000
 GXC  H232  C23  C22   112.12  3.000
 GXC  S24   C23  C22   111.23  3.000
 GXC  N27   S24  O26   109.70  3.000
 GXC  N27   S24  O25   104.20  3.000
 GXC  O26   S24  O25   119.06  3.000
 GXC  N27   S24  C23   103.69  3.000
 GXC  O26   S24  C23   109.44  3.000
 GXC  O25   S24  C23   109.58  3.000
 GXC  H271  N27  S24   114.98  3.000
 GXC  H271  N27  C28   120.15  3.000
 GXC  S24   N27  C28   124.85  3.000
 GXC  H292  C29  H293  107.40  3.000
 GXC  H292  C29  H291  108.99  3.000
 GXC  H293  C29  H291  109.21  3.000
 GXC  H292  C29  C28   110.28  3.000
 GXC  H293  C29  C28   110.84  3.000
 GXC  H291  C29  C28   110.07  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
 GXC  CONST_01  C05   N07  C08  C10     0.00   0.0  0
 GXC  CONST_02  C05   N04  C03  C10     0.00   0.0  0
 GXC  CONST_03  C20   C21  C16  C17     0.00   0.0  0
 GXC  CONST_04  C20   C19  C18  C17     0.00   0.0  0
 GXC  CONST_05  C18   C19  C20  C21     0.00   0.0  0
 GXC  CONST_06  C18   C17  C16  C21     0.00   0.0  0
 GXC  CONST_07  N07   C05  N04  C03     0.00   0.0  0
 GXC  CONST_08  N07   C08  C10  C03     0.00   0.0  0
 GXC  CONST_09  C08   C10  C03  N04     0.00   0.0  0
 GXC  CONST_10  C08   N07  C05  N04     0.00   0.0  0
 GXC  CONST_11  C19   C18  C17  C16     0.00   0.0  0
 GXC  CONST_12  C19   C20  C21  C16     0.00   0.0  0
 GXC  CONST_13  C22   C21  C16  C17   180.00   0.0  0
 GXC  CONST_14  O15   C16  C21  C20   180.00   0.0  0
 GXC  CONST_15  C19   C20  C21  C22   180.00   0.0  0
 GXC  CONST_16  C05   N04  C03  C02   180.00   0.0  0
 GXC  CONST_17  C08   C10  C03  C02   180.00   0.0  0
 GXC  CONST_18  N06   C05  N04  C03   180.00   0.0  0
 GXC  CONST_19  N09   C08  C10  C03   180.00   0.0  0
 GXC  CONST_20  O11   C10  C03  N04   180.00   0.0  0
 GXC  CONST_21  N09   C08  N07  C05   180.00   0.0  0
 GXC  CONST_22  C08   N07  C05  N06   180.00   0.0  0
 GXC  CONST_23  O11   C10  C08  N07   180.00   0.0  0
 GXC  CONST_24  C18   C17  C16  O15   180.00   0.0  0
 GXC  CONST_25  H191  C19  C18  C17   180.00   0.0  0
 GXC  CONST_26  H181  C18  C19  C20   180.00   0.0  0
 GXC  CONST_27  H191  C19  C20  C21   180.00   0.0  0
 GXC  CONST_28  H171  C17  C16  C21   180.00   0.0  0
 GXC  CONST_29  H181  C18  C17  C16   180.00   0.0  0
 GXC  CONST_30  H201  C20  C21  C16   180.00   0.0  0
 GXC  CONST_31  H201  C20  C19  C18   180.00   0.0  0
 GXC  CONST_32  H171  C17  C18  C19   180.00   0.0  0
 GXC  CONST_33  H092  N09  C08  C10   180.00   0.0  0
 GXC  CONST_39  H092  N09  C08  N07     0.00   0.0  0
 GXC  CONST_41  C29   C28  N27  S24   180.00   0.0  0
 GXC  CONST_42  O30   C28  N27  S24     0.00   0.0  0
 GXC  CONST_43  H271  N27  C28  C29     0.00   0.0  0
 GXC  CONST_44  H271  N27  C28  O30   180.00   0.0  0
 GXC  Var_01    C01   C02  C03  C10  -110.40  30.0  2
 GXC  Var_02    C14   O15  C16  C17    -6.22  30.0  2
 GXC  Var_03    C23   C22  C21  C20   -93.62  30.0  1
 GXC  Var_04    C14   O15  C16  C21   173.91  30.0  2
 GXC  Var_05    N04   C03  C02  C01    69.33  30.0  2
 GXC  Var_06    C12   O11  C10  C03    92.37  30.0  2
 GXC  Var_07    C12   O11  C10  C08   -89.59  30.0  2
 GXC  Var_08    C23   C22  C21  C16    84.54  30.0  1
 GXC  Var_09    H021  C02  C03  C10   129.37  30.0  2
 GXC  Var_10    H022  C02  C03  C10    12.81  30.0  2
 GXC  Var_11    H221  C22  C21  C20    26.14  30.0  1
 GXC  Var_12    H222  C22  C21  C20   144.33  30.0  1
 GXC  Var_13    H021  C02  C03  N04   -50.90  30.0  2
 GXC  Var_14    H022  C02  C03  N04  -167.47  30.0  2
 GXC  Var_15    H221  C22  C21  C16  -155.70  30.0  1
 GXC  Var_16    H222  C22  C21  C16   -37.52  30.0  1
 GXC  Var_17    C13   C12  O11  C10  -175.04  30.0  2
 GXC  Var_18    C16   O15  C14  C13  -163.20  30.0  1
 GXC  Var_19    S24   C23  C22  C21  -177.69  30.0  2
 GXC  Var_20    H121  C12  O11  C10   -53.58  30.0  2
 GXC  Var_21    H122  C12  O11  C10    64.68  30.0  2
 GXC  Var_22    H232  C23  C22  C21   -59.02  30.0  2
 GXC  Var_23    H231  C23  C22  C21    62.91  30.0  2
 GXC  Var_24    H012  C01  C02  C03  -178.00  30.0  3
 GXC  Var_25    H011  C01  C02  C03   -57.99  30.0  3
 GXC  Var_26    H013  C01  C02  C03    62.38  30.0  3
 GXC  Var_27    H142  C14  O15  C16    76.23  30.0  3
 GXC  Var_28    H141  C14  O15  C16   -42.48  30.0  3
 GXC  Var_29    O25   S24  C23  C22    72.82  30.0  1
 GXC  Var_30    O26   S24  C23  C22   -59.42  30.0  1
 GXC  Var_31    N27   S24  C23  C22  -176.41  30.0  1
 GXC  Var_32    C23   S24  N27  C28    68.55  30.0  3
 GXC  Var_33    O25   S24  N27  C28  -176.78  30.0  3
 GXC  Var_34    O26   S24  N27  C28   -48.26  30.0  3
 GXC  Var_35    C14   C13  C12  O11    61.98  30.0  1
 GXC  Var_36    O15   C14  C13  C12    64.38  30.0  1
 GXC  Var_37    H132  C13  C12  O11  -175.19  30.0  1
 GXC  Var_38    H131  C13  C12  O11   -59.35  30.0  1
 GXC  Var_39    H142  C14  C13  C12  -175.22  30.0  1
 GXC  Var_40    H141  C14  C13  C12   -56.68  30.0  1
 GXC  Var_41    H121  C12  C13  C14   -59.03  30.0  3
 GXC  Var_42    H122  C12  C13  C14  -177.43  30.0  3
 GXC  Var_43    H132  C13  C14  O15   -57.56  30.0  3
 GXC  Var_44    H131  C13  C14  O15  -173.37  30.0  3
 GXC  Var_45    H271  N27  S24  C23  -110.03  30.0  2
 GXC  Var_46    H221  C22  C23  S24    62.70  30.0  3
 GXC  Var_47    H222  C22  C23  S24   -55.10  30.0  3
 GXC  Var_48    H232  C23  S24  O25   -49.39  30.0  3
 GXC  Var_49    H231  C23  S24  O25  -165.74  30.0  3
 GXC  Var_50    H271  N27  S24  O25     4.64  30.0  2
 GXC  Var_51    H232  C23  S24  O26   178.37  30.0  3
 GXC  Var_52    H231  C23  S24  O26    62.02  30.0  3
 GXC  Var_53    H271  N27  S24  O26   133.16  30.0  2
 GXC  Var_54    H232  C23  S24  N27    61.38  30.0  3
 GXC  Var_55    H231  C23  S24  N27   -54.97  30.0  3
 GXC  Var_56    H291  C29  C28  N27  -178.65  30.0  3
 GXC  Var_57    H293  C29  C28  N27   -57.73  30.0  3
 GXC  Var_58    H292  C29  C28  N27    61.07  30.0  3
 GXC  Var_59    H291  C29  C28  O30     2.10  30.0  3
 GXC  Var_60    H293  C29  C28  O30   123.02  30.0  3
 GXC  Var_61    H292  C29  C28  O30  -118.18  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
 GXC  plan-1  C17   0.020
 GXC  plan-1  C20   0.020
 GXC  plan-1  C21   0.020
 GXC  plan-1  C22   0.020
 GXC  plan-1  O15   0.020
 GXC  plan-1  C16   0.020
 GXC  plan-1  C18   0.020
 GXC  plan-1  C19   0.020
 GXC  plan-1  H171  0.020
 GXC  plan-1  H201  0.020
 GXC  plan-1  H181  0.020
 GXC  plan-1  H191  0.020
 GXC  plan-2  C10   0.020
 GXC  plan-2  C02   0.020
 GXC  plan-2  C03   0.020
 GXC  plan-2  N04   0.020
 GXC  plan-2  C05   0.020
 GXC  plan-2  N06   0.020
 GXC  plan-2  N07   0.020
 GXC  plan-2  C08   0.020
 GXC  plan-2  N09   0.020
 GXC  plan-2  O11   0.020
 GXC  plan-3  C28   0.020
 GXC  plan-3  S24   0.020
 GXC  plan-3  N27   0.020
 GXC  plan-3  C29   0.020
 GXC  plan-3  O30   0.020
 GXC  plan-3  H271  0.020
 GXC  plan-4  C05   0.020
 GXC  plan-4  N06   0.020
 GXC  plan-4  H062  0.020
 GXC  plan-4  H061  0.020
 GXC  plan-5  C08   0.020
 GXC  plan-5  N09   0.020
 GXC  plan-5  H092  0.020
 GXC  plan-5  H091  0.020

