# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 13:03:31 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: N-{2-[5-(4-{(1R)-1-[(4,6-diaminopyrimidin-2-yl)sulfanyl]ethyl}-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1OCCN[S](C)(=O)=O)c2sc(C)c(n2)[C@@H](C)Sc3nc(N)cc(N)n3
#
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
 2XN  2XN  N-{2-[5-(4-{(1R)-1-[(4,6-diaminopyrimidin-2-yl)sulfanyl]ethyl}-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide  ligand  59  33  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2XN
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
 2XN  CAD  C  CH3   0  -0.796   -9.2049  -0.2847  -0.9329
 2XN  SBG  S  S     0   1.294   -8.3743   0.7764   0.2240
 2XN  OAG  O  OS    0  -0.524   -8.5744   2.1529  -0.2049
 2XN  OAH  O  OS    0  -0.670   -8.7715   0.3775   1.5622
 2XN  NAR  N  NC1   0  -0.817   -6.7642   0.4620   0.1002
 2XN  CAM  C  CH2   0  -0.249   -6.0548   0.8024  -1.1275
 2XN  CAN  C  CH2   0  -0.234   -4.5662   0.6908  -0.9005
 2XN  OAT  O  O2    0  -0.460   -4.2949  -0.6490  -0.5492
 2XN  CBC  C  CR6   0   0.334   -3.0391  -0.9895  -0.1955
 2XN  CAL  C  CR16  0  -0.391   -1.9455  -0.1515  -0.2781
 2XN  CBB  C  CR6   0   0.327   -2.8837  -2.3069   0.2800
 2XN  OAS  O  O2    0  -0.479   -4.0052  -3.0418   0.3285
 2XN  CAA  C  CH3   0  -0.406   -3.9073  -4.3818   0.7625
 2XN  CAJ  C  CR16  0  -0.320   -1.6216  -2.7409   0.6540
 2XN  CAI  C  CR16  0  -0.280   -0.5244  -1.8938   0.5640
 2XN  CAY  C  CR6   0   0.002   -0.6716  -0.5967   0.0978
 2XN  CBD  C  CR5   0   0.046    0.4958   0.2748   0.0064
 2XN  NAQ  N  N     0  -0.387    1.6579  -0.0151   0.4990
 2XN  SAV  S  S2    0   0.185    0.4609   1.8046  -0.8064
 2XN  CAZ  C  CR5   0  -0.283    2.1240   2.0431  -0.4366
 2XN  CAB  C  CH3   0  -0.698    2.8738   3.2542  -0.8803
 2XN  CBE  C  CR5   0   0.391    2.5760   0.9624   0.2617
 2XN  CBF  C  CH1   0  -0.459    3.9751   0.7892   0.7572
 2XN  CAC  C  CH3   0  -0.631    4.0354   0.4489   2.2376
 2XN  SAU  S  S2    0   0.134    4.7335  -0.5244  -0.2699
 2XN  C2   C  CR6   0   0.269    6.4555  -0.1910  -0.1071
 2XN  N3   N  N     0  -0.472    7.2034  -1.0613  -0.7590
 2XN  N1   N  N     0  -0.528    6.8433   0.8442   0.6053
 2XN  C6   C  CR6   0   0.492    8.1689   1.0404   0.6831
 2XN  NAE  N  NH2   0  -0.853    8.5730   2.0788   1.4432
 2XN  C5   C  CR16  0  -0.553    9.0700   0.1987   0.0372
 2XN  C4   C  CR6   0   0.490    8.5256  -0.8591  -0.6914
 2XN  NAF  N  NH2   0  -0.790    9.2992  -1.7165  -1.3907
 2XN  H1   H  HCH3  0   0.257   -8.8801  -0.0578  -1.9460
 2XN  H2   H  HCH3  0   0.322   -8.9888  -1.3225  -0.6925
 2XN  H3   H  HCH3  0   0.324  -10.2748  -0.1026  -0.8466
 2XN  H4   H  HNC1  0   0.385   -6.5189  -0.4466   0.4799
 2XN  H5   H  HCH2  0   0.268   -6.3501   0.1693  -1.9712
 2XN  H6   H  HCH2  0   0.244   -6.2762   1.8358  -1.3906
 2XN  H7   H  HCH2  0   0.170   -4.0443   0.9745  -1.8210
 2XN  H8   H  HCH2  0   0.259   -4.2542   1.3748  -0.1037
 2XN  H9   H  HCR6  0   0.291   -2.0728   0.8630  -0.6363
 2XN  H10  H  HCH3  0   0.260   -4.9096  -4.7987   0.7053
 2XN  H11  H  HCH3  0   0.106   -3.2445  -4.9703   0.1227
 2XN  H12  H  HCH3  0   0.251   -3.5556  -4.4541   1.7951
 2XN  H13  H  HCR6  0   0.297   -1.4693  -3.7464   1.0213
 2XN  H14  H  HCR6  0   0.269    0.4528  -2.2534   0.8542
 2XN  H15  H  HCH3  0   0.272    2.2212   3.9850  -1.3537
 2XN  H16  H  HCH3  0   0.255    3.3584   3.7484  -0.0381
 2XN  H17  H  HCH3  0   0.282    3.6488   2.9918  -1.6018
 2XN  H18  H  HCH1  0   0.333    4.5512   1.6944   0.5662
 2XN  H19  H  HCH3  0   0.141    3.6015   1.2600   2.8262
 2XN  H20  H  HCH3  0   0.244    3.4831  -0.4636   2.4552
 2XN  H21  H  HCH3  0   0.304    5.0687   0.3204   2.5538
 2XN  H22  H  HNH2  0   0.371    7.8818   2.7489   1.7306
 2XN  H23  H  HNH2  0   0.370    9.5211   2.4029   1.3877
 2XN  H24  H  HCR6  0   0.240   10.1397   0.3608   0.0935
 2XN  H25  H  HNH2  0   0.384    8.8697  -2.5557  -1.7385
 2XN  H26  H  HNH2  0   0.419   10.2851  -1.7611  -1.2068

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
 2XN  CAD  SBG  single    1.776  0.020  1.776
 2XN  OAH  SBG  double    1.452  0.020  1.452
 2XN  SBG  OAG  double    1.456  0.020  1.456
 2XN  SBG  NAR  single    1.645  0.020  1.645
 2XN  NAR  CAM  single    1.458  0.020  1.458
 2XN  CAM  CAN  single    1.510  0.020  1.510
 2XN  CAN  OAT  single    1.411  0.020  1.411
 2XN  OAT  CBC  single    1.348  0.020  1.348
 2XN  CAC  CBF  single    1.520  0.020  1.520
 2XN  CAA  OAS  single    1.412  0.020  1.412
 2XN  CBC  CAL  aromatic  1.380  0.020  1.380
 2XN  CBC  CBB  aromatic  1.409  0.020  1.409
 2XN  CAL  CAY  aromatic  1.401  0.020  1.401
 2XN  OAS  CBB  single    1.342  0.020  1.342
 2XN  CBB  CAJ  aromatic  1.386  0.020  1.386
 2XN  NAQ  CBE  aromatic  1.362  0.020  1.362
 2XN  NAQ  CBD  aromatic  1.295  0.020  1.295
 2XN  CBF  SAU  single    1.832  0.020  1.832
 2XN  CBF  CBE  single    1.494  0.020  1.494
 2XN  SAU  C2   single    1.761  0.020  1.761
 2XN  CAY  CBD  single    1.460  0.020  1.460
 2XN  CAY  CAI  aromatic  1.386  0.020  1.386
 2XN  C2   N3   aromatic  1.320  0.020  1.320
 2XN  C2   N1   aromatic  1.315  0.020  1.315
 2XN  N3   C4   aromatic  1.339  0.020  1.339
 2XN  N1   C6   aromatic  1.342  0.020  1.342
 2XN  CBE  CAZ  aromatic  1.364  0.020  1.364
 2XN  C4   NAF  single    1.350  0.020  1.350
 2XN  C4   C5   aromatic  1.395  0.020  1.395
 2XN  CBD  SAV  aromatic  1.733  0.020  1.733
 2XN  C6   C5   aromatic  1.392  0.020  1.392
 2XN  C6   NAE  single    1.349  0.020  1.349
 2XN  CAJ  CAI  aromatic  1.389  0.020  1.389
 2XN  CAZ  SAV  aromatic  1.720  0.020  1.720
 2XN  CAZ  CAB  single    1.492  0.020  1.492
 2XN  CAD  H1   single    0.970  0.020  1.090
 2XN  CAD  H2   single    0.970  0.020  1.090
 2XN  CAD  H3   single    0.970  0.020  1.090
 2XN  NAR  H4   single    0.890  0.020  1.040
 2XN  CAM  H5   single    0.970  0.020  1.090
 2XN  CAM  H6   single    0.970  0.020  1.090
 2XN  CAN  H7   single    0.970  0.020  1.090
 2XN  CAN  H8   single    0.970  0.020  1.090
 2XN  CAL  H9   single    0.930  0.020  1.080
 2XN  CAA  H10  single    0.970  0.020  1.090
 2XN  CAA  H11  single    0.970  0.020  1.090
 2XN  CAA  H12  single    0.970  0.020  1.090
 2XN  CAJ  H13  single    0.930  0.020  1.080
 2XN  CAI  H14  single    0.930  0.020  1.080
 2XN  CAB  H15  single    0.970  0.020  1.090
 2XN  CAB  H16  single    0.970  0.020  1.090
 2XN  CAB  H17  single    0.970  0.020  1.090
 2XN  CBF  H18  single    0.970  0.020  1.090
 2XN  CAC  H19  single    0.970  0.020  1.090
 2XN  CAC  H20  single    0.970  0.020  1.090
 2XN  CAC  H21  single    0.970  0.020  1.090
 2XN  NAE  H22  single    0.890  0.020  1.040
 2XN  NAE  H23  single    0.890  0.020  1.040
 2XN  C5   H24  single    0.930  0.020  1.080
 2XN  NAF  H25  single    0.890  0.020  1.040
 2XN  NAF  H26  single    0.890  0.020  1.040

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
 2XN  H3   CAD  H2   109.73  3.000
 2XN  H3   CAD  H1   109.41  3.000
 2XN  H2   CAD  H1   110.23  3.000
 2XN  H3   CAD  SBG  107.94  3.000
 2XN  H2   CAD  SBG  109.47  3.000
 2XN  H1   CAD  SBG  110.02  3.000
 2XN  NAR  SBG  OAH  106.54  3.000
 2XN  NAR  SBG  OAG  107.04  3.000
 2XN  OAH  SBG  OAG  119.60  3.000
 2XN  NAR  SBG  CAD  107.13  3.000
 2XN  OAG  SBG  CAD  107.98  3.000
 2XN  OAH  SBG  CAD  107.96  3.000
 2XN  H4   NAR  CAM  113.98  3.000
 2XN  H4   NAR  SBG  112.30  3.000
 2XN  CAM  NAR  SBG  119.66  3.000
 2XN  H6   CAM  H5   107.91  3.000
 2XN  H6   CAM  CAN  107.87  3.000
 2XN  H5   CAM  CAN  109.81  3.000
 2XN  H6   CAM  NAR  109.03  3.000
 2XN  H5   CAM  NAR  112.49  3.000
 2XN  CAN  CAM  NAR  109.62  3.000
 2XN  H8   CAN  H7   108.29  3.000
 2XN  H8   CAN  OAT  110.91  3.000
 2XN  H7   CAN  OAT  111.30  3.000
 2XN  H8   CAN  CAM  110.12  3.000
 2XN  H7   CAN  CAM  108.92  3.000
 2XN  OAT  CAN  CAM  107.28  3.000
 2XN  CBC  OAT  CAN  118.95  3.000
 2XN  CBB  CBC  CAL  120.03  3.000
 2XN  CBB  CBC  OAT  115.30  3.000
 2XN  CAL  CBC  OAT  124.68  3.000
 2XN  H9   CAL  CAY  119.55  3.000
 2XN  H9   CAL  CBC  119.68  3.000
 2XN  CAY  CAL  CBC  120.77  3.000
 2XN  CAJ  CBB  OAS  125.44  3.000
 2XN  CAJ  CBB  CBC  118.96  3.000
 2XN  OAS  CBB  CBC  115.60  3.000
 2XN  CAA  OAS  CBB  118.23  3.000
 2XN  H12  CAA  H11  108.79  3.000
 2XN  H12  CAA  H10  108.72  3.000
 2XN  H11  CAA  H10  108.77  3.000
 2XN  H12  CAA  OAS  112.04  3.000
 2XN  H11  CAA  OAS  111.91  3.000
 2XN  H10  CAA  OAS  106.49  3.000
 2XN  H13  CAJ  CAI  118.54  3.000
 2XN  H13  CAJ  CBB  120.73  3.000
 2XN  CAI  CAJ  CBB  120.72  3.000
 2XN  H14  CAI  CAY  119.84  3.000
 2XN  H14  CAI  CAJ  119.59  3.000
 2XN  CAY  CAI  CAJ  120.57  3.000
 2XN  CBD  CAY  CAI  119.66  3.000
 2XN  CAI  CAY  CAL  118.96  3.000
 2XN  CBD  CAY  CAL  121.38  3.000
 2XN  SAV  CBD  NAQ  113.21  3.000
 2XN  SAV  CBD  CAY  122.71  3.000
 2XN  NAQ  CBD  CAY  124.07  3.000
 2XN  CBE  NAQ  CBD  112.21  3.000
 2XN  CAZ  SAV  CBD   90.12  3.000
 2XN  CBE  CAZ  CAB  128.98  3.000
 2XN  CAB  CAZ  SAV  122.31  3.000
 2XN  CBE  CAZ  SAV  108.70  3.000
 2XN  H17  CAB  H16  107.71  3.000
 2XN  H17  CAB  H15  107.45  3.000
 2XN  H16  CAB  H15  107.35  3.000
 2XN  H17  CAB  CAZ  111.01  3.000
 2XN  H16  CAB  CAZ  111.21  3.000
 2XN  H15  CAB  CAZ  111.91  3.000
 2XN  CBF  CBE  CAZ  124.88  3.000
 2XN  CAZ  CBE  NAQ  115.76  3.000
 2XN  CBF  CBE  NAQ  119.35  3.000
 2XN  H18  CBF  SAU  106.17  3.000
 2XN  H18  CBF  CAC  109.61  3.000
 2XN  SAU  CBF  CAC  111.66  3.000
 2XN  H18  CBF  CBE  109.91  3.000
 2XN  SAU  CBF  CBE  106.55  3.000
 2XN  CAC  CBF  CBE  112.70  3.000
 2XN  H21  CAC  H20  108.95  3.000
 2XN  H21  CAC  H19  107.96  3.000
 2XN  H20  CAC  H19  108.26  3.000
 2XN  H21  CAC  CBF  110.30  3.000
 2XN  H20  CAC  CBF  111.24  3.000
 2XN  H19  CAC  CBF  110.04  3.000
 2XN  C2   SAU  CBF  102.54  3.000
 2XN  N1   C2   N3   128.29  3.000
 2XN  N1   C2   SAU  119.16  3.000
 2XN  N3   C2   SAU  112.55  3.000
 2XN  C4   N3   C2   115.78  3.000
 2XN  C6   N1   C2   115.95  3.000
 2XN  C5   C6   NAE  122.21  3.000
 2XN  NAE  C6   N1   116.17  3.000
 2XN  C5   C6   N1   121.60  3.000
 2XN  H23  NAE  H22  116.77  3.000
 2XN  H23  NAE  C6   120.03  3.000
 2XN  H22  NAE  C6   117.94  3.000
 2XN  H24  C5   C4   121.73  3.000
 2XN  H24  C5   C6   121.64  3.000
 2XN  C4   C5   C6   116.63  3.000
 2XN  NAF  C4   C5   121.91  3.000
 2XN  C5   C4   N3   121.74  3.000
 2XN  NAF  C4   N3   116.34  3.000
 2XN  H26  NAF  H25  116.49  3.000
 2XN  H26  NAF  C4   119.74  3.000
 2XN  H25  NAF  C4   117.70  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
 2XN  CONST_01  CBD  CAY  CAL  CBC   180.00   0.0  0
 2XN  CONST_02  CAI  CAY  CAL  CBC     0.00   0.0  0
 2XN  CONST_03  CAI  CAJ  CBB  CBC     0.00   0.0  0
 2XN  CONST_04  CAJ  CBB  CBC  CAL     0.00   0.0  0
 2XN  CONST_05  NAQ  CBD  CAY  CAL   180.00   0.0  0
 2XN  CONST_06  SAV  CBD  CAY  CAL     0.00   0.0  0
 2XN  CONST_07  CAJ  CAI  CAY  CAL     0.00   0.0  0
 2XN  CONST_08  CAY  CAL  CBC  CBB     0.00   0.0  0
 2XN  CONST_09  CAY  CAI  CAJ  CBB     0.00   0.0  0
 2XN  CONST_10  CBD  CAY  CAI  CAJ   180.00   0.0  0
 2XN  CONST_11  NAQ  CBD  CAY  CAI     0.00   0.0  0
 2XN  CONST_12  SAV  CBD  CAY  CAI   180.00   0.0  0
 2XN  CONST_13  CBE  NAQ  CBD  CAY   180.00   0.0  0
 2XN  CONST_14  CAZ  SAV  CBD  CAY   180.00   0.0  0
 2XN  CONST_15  CAZ  CBE  NAQ  CBD     0.00   0.0  0
 2XN  CONST_16  CBE  CAZ  SAV  CBD     0.00   0.0  0
 2XN  CONST_17  SAV  CAZ  CBE  NAQ     0.00   0.0  0
 2XN  CONST_18  CAZ  SAV  CBD  NAQ     0.00   0.0  0
 2XN  CONST_19  CBE  NAQ  CBD  SAV     0.00   0.0  0
 2XN  CONST_20  C5   C4   N3   C2      0.00   0.0  0
 2XN  CONST_21  C5   C6   N1   C2      0.00   0.0  0
 2XN  CONST_22  C6   N1   C2   N3      0.00   0.0  0
 2XN  CONST_23  C6   C5   C4   N3      0.00   0.0  0
 2XN  CONST_24  C4   N3   C2   N1      0.00   0.0  0
 2XN  CONST_25  C4   C5   C6   N1      0.00   0.0  0
 2XN  CONST_26  CAY  CAL  CBC  OAT   180.00   0.0  0
 2XN  CONST_27  CAJ  CBB  CBC  OAT   180.00   0.0  0
 2XN  CONST_28  OAS  CBB  CBC  CAL   180.00   0.0  0
 2XN  CONST_29  CAI  CAJ  CBB  OAS   180.00   0.0  0
 2XN  CONST_30  CBF  CBE  NAQ  CBD   180.00   0.0  0
 2XN  CONST_31  CAB  CAZ  SAV  CBD   180.00   0.0  0
 2XN  CONST_32  CAB  CAZ  CBE  NAQ   180.00   0.0  0
 2XN  CONST_33  CBF  CBE  CAZ  SAV   180.00   0.0  0
 2XN  CONST_34  C4   N3   C2   SAU   180.00   0.0  0
 2XN  CONST_35  C6   N1   C2   SAU   180.00   0.0  0
 2XN  CONST_36  NAF  C4   N3   C2    180.00   0.0  0
 2XN  CONST_37  NAE  C6   N1   C2    180.00   0.0  0
 2XN  CONST_38  NAF  C4   C5   C6    180.00   0.0  0
 2XN  CONST_39  C4   C5   C6   NAE   180.00   0.0  0
 2XN  CONST_40  H13  CAJ  CBB  CBC   180.00   0.0  0
 2XN  CONST_41  H14  CAI  CAY  CAL   180.00   0.0  0
 2XN  CONST_42  H9   CAL  CBC  CBB   180.00   0.0  0
 2XN  CONST_43  H24  C5   C4   N3    180.00   0.0  0
 2XN  CONST_44  H25  NAF  C4   N3      0.00   0.0  0
 2XN  CONST_45  H26  NAF  C4   N3    180.00   0.0  0
 2XN  CONST_46  H22  NAE  C6   N1      0.00   0.0  0
 2XN  CONST_47  H23  NAE  C6   N1    180.00   0.0  0
 2XN  Var_01    CAL  CBC  OAT  CAN    -6.98  30.0  2
 2XN  Var_02    CAJ  CBB  OAS  CAA    -1.68  30.0  2
 2XN  Var_03    N3   C2   SAU  CBF   178.46  30.0  2
 2XN  Var_04    H15  CAB  CAZ  SAV     6.14  30.0  2
 2XN  Var_05    H7   CAN  OAT  CBC    65.84  30.0  1
 2XN  Var_06    H10  CAA  OAS  CBB  -178.67  30.0  3
 2XN  Var_07    CAM  NAR  SBG  CAD    66.80  30.0  3
 2XN  Var_08    CAN  CAM  NAR  SBG   168.29  30.0  3
 2XN  Var_09    OAT  CAN  CAM  NAR    60.90  30.0  3
 2XN  Var_10    H1   CAD  SBG  OAG    53.11  30.0  3

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
 2XN  chir_01  CBF  CAC  SAU  CBE  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
 2XN  plan-1  CAY  0.020
 2XN  plan-1  CBD  0.020
 2XN  plan-1  NAQ  0.020
 2XN  plan-1  SAV  0.020
 2XN  plan-1  CAZ  0.020
 2XN  plan-1  CAB  0.020
 2XN  plan-1  CBE  0.020
 2XN  plan-1  CBF  0.020
 2XN  plan-2  OAT  0.020
 2XN  plan-2  CBC  0.020
 2XN  plan-2  CAL  0.020
 2XN  plan-2  CBB  0.020
 2XN  plan-2  OAS  0.020
 2XN  plan-2  CAJ  0.020
 2XN  plan-2  CAI  0.020
 2XN  plan-2  CAY  0.020
 2XN  plan-2  CBD  0.020
 2XN  plan-2  H9   0.020
 2XN  plan-2  H13  0.020
 2XN  plan-2  H14  0.020
 2XN  plan-3  SAU  0.020
 2XN  plan-3  C2   0.020
 2XN  plan-3  N3   0.020
 2XN  plan-3  N1   0.020
 2XN  plan-3  C6   0.020
 2XN  plan-3  NAE  0.020
 2XN  plan-3  C5   0.020
 2XN  plan-3  C4   0.020
 2XN  plan-3  NAF  0.020
 2XN  plan-3  H24  0.020
 2XN  plan-4  C6   0.020
 2XN  plan-4  NAE  0.020
 2XN  plan-4  H22  0.020
 2XN  plan-4  H23  0.020
 2XN  plan-5  C4   0.020
 2XN  plan-5  NAF  0.020
 2XN  plan-5  H25  0.020
 2XN  plan-5  H26  0.020

