# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 10:15:09 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: N-{2-[3-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)phenoxy]ethyl}methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3cccc(OCCN[S](C)(=O)=O)c3
#
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
 2Y0  2Y0  N-{2-[3-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)phenoxy]ethyl}methanesulfonamide  ligand  58  32  .  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_2Y0
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
 2Y0  CAB  C  CH3   0  -0.798  -6.2609   3.4322   1.6752
 2Y0  SBF  S  S     0   1.342  -6.3288   2.7641   0.0284
 2Y0  OAE  O  OS    0  -0.673  -7.7225   2.4832  -0.2830
 2Y0  OAF  O  OS    0  -0.672  -5.5587   3.6332  -0.8478
 2Y0  NAT  N  NC1   0  -0.734  -5.5366   1.3219   0.0528
 2Y0  CAM  C  CH2   0  -0.323  -6.0633   0.2174   0.8457
 2Y0  CAN  C  CH2   0  -0.189  -5.4872  -1.0902   0.3574
 2Y0  OAU  O  O2    0  -0.481  -4.0831  -1.0300   0.5349
 2Y0  CAZ  C  CR6   0   0.428  -3.3209  -2.0493   0.0933
 2Y0  CAK  C  CR16  0  -0.403  -1.9443  -1.8585   0.1737
 2Y0  CAH  C  CR16  0  -0.386  -3.8292  -3.2432  -0.4131
 2Y0  CAG  C  CR16  0  -0.223  -2.9460  -4.2318  -0.8300
 2Y0  CAI  C  CR16  0  -0.343  -1.5774  -4.0515  -0.7530
 2Y0  CBA  C  CR6   0   0.116  -1.0685  -2.8532  -0.2466
 2Y0  CBE  C  CR5   0   0.005   0.3719  -2.6095  -0.1585
 2Y0  NAS  N  N     0  -0.396   0.8981  -1.4753   0.1815
 2Y0  SAW  S  S2    0   0.248   1.5458  -3.8335  -0.5087
 2Y0  CBD  C  CR5   0  -0.243   2.8107  -2.7180  -0.1793
 2Y0  CAO  C  CH2   0  -0.513   4.2518  -3.0988  -0.2465
 2Y0  CAL  C  CH2   0  -0.414   4.7947  -3.5965   1.0963
 2Y0  CAA  C  CH3   0  -0.668   6.2711  -3.9534   1.0143
 2Y0  CBC  C  CR5   0   0.345   2.2597  -1.5225   0.1835
 2Y0  CAP  C  CH2   0  -0.647   3.0381  -0.3001   0.5364
 2Y0  SAV  S  S2    0   0.042   3.2272   0.6890  -0.9814
 2Y0  C2   C  CR6   0   0.240   4.0877   2.1159  -0.4087
 2Y0  N3   N  N     0  -0.499   4.3040   2.9996  -1.3649
 2Y0  N1   N  N     0  -0.483   4.4267   2.1781   0.8594
 2Y0  C6   C  CR6   0   0.505   5.0800   3.2943   1.2356
 2Y0  NAC  N  NH2   0  -0.832   5.4592   3.3594   2.5257
 2Y0  C5   C  CR16  0  -0.499   5.3700   4.3088   0.3267
 2Y0  C4   C  CR6   0   0.490   4.9589   4.1122  -0.9923
 2Y0  NAD  N  NH2   0  -0.833   5.2209   5.0107  -1.9606
 2Y0  H1   H  HCH3  0   0.305  -6.7819   4.3883   1.6699
 2Y0  H2   H  HCH3  0   0.291  -6.7526   2.7527   2.3681
 2Y0  H3   H  HCH3  0   0.292  -5.2218   3.5764   1.9612
 2Y0  H4   H  HNC1  0   0.413  -4.5323   1.4455   0.1283
 2Y0  H5   H  HCH2  0   0.257  -5.8620   0.3396   1.9145
 2Y0  H6   H  HCH2  0   0.276  -7.1436   0.1687   0.7148
 2Y0  H7   H  HCH2  0   0.246  -5.9233  -1.9096   0.9376
 2Y0  H8   H  HCH2  0   0.241  -5.7388  -1.2410  -0.6973
 2Y0  H9   H  HCR6  0   0.266  -1.5591  -0.9270   0.5681
 2Y0  H10  H  HCR6  0   0.286  -4.8929  -3.4230  -0.4876
 2Y0  H11  H  HCR6  0   0.269  -3.3416  -5.1579  -1.2249
 2Y0  H12  H  HCR6  0   0.254  -0.9194  -4.8410  -1.0945
 2Y0  H13  H  HCH2  0   0.262   4.4029  -3.8661  -1.0091
 2Y0  H14  H  HCH2  0   0.253   4.8288  -2.2307  -0.5768
 2Y0  H15  H  HCH2  0   0.228   4.6399  -2.8229   1.8535
 2Y0  H16  H  HCH2  0   0.228   4.2153  -4.4651   1.4194
 2Y0  H17  H  HCH3  0   0.235   6.6490  -4.2945   1.9781
 2Y0  H18  H  HCH3  0   0.223   6.4470  -4.7488   0.2880
 2Y0  H19  H  HCH3  0   0.222   6.8678  -3.0914   0.7107
 2Y0  H20  H  HCH2  0   0.302   2.5081   0.2892   1.2827
 2Y0  H21  H  HCH2  0   0.290   4.0209  -0.5481   0.9330
 2Y0  H22  H  HNH2  0   0.392   5.0758   2.6939   3.1748
 2Y0  H23  H  HNH2  0   0.400   5.7803   4.2306   2.9102
 2Y0  H24  H  HCR6  0   0.269   5.8901   5.2073   0.6303
 2Y0  H25  H  HNH2  0   0.400   5.5493   5.9288  -1.7169
 2Y0  H26  H  HNH2  0   0.392   4.7420   4.9226  -2.8404

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
 2Y0  CAA  CAL  single    1.521  0.020  1.521
 2Y0  CAL  CAO  single    1.531  0.020  1.531
 2Y0  CAO  CBD  single    1.492  0.020  1.492
 2Y0  SAW  CBD  aromatic  1.718  0.020  1.718
 2Y0  SAW  CBE  aromatic  1.732  0.020  1.732
 2Y0  CBD  CBC  aromatic  1.365  0.020  1.365
 2Y0  CAI  CAG  aromatic  1.383  0.020  1.383
 2Y0  CAI  CBA  aromatic  1.397  0.020  1.397
 2Y0  NAC  C6   single    1.346  0.020  1.346
 2Y0  CAG  CAH  aromatic  1.390  0.020  1.390
 2Y0  C6   N1   aromatic  1.347  0.020  1.347
 2Y0  C6   C5   aromatic  1.393  0.020  1.393
 2Y0  N1   C2   aromatic  1.314  0.020  1.314
 2Y0  C5   C4   aromatic  1.395  0.020  1.395
 2Y0  CBE  CBA  single    1.463  0.020  1.463
 2Y0  CBE  NAS  aromatic  1.296  0.020  1.296
 2Y0  C2   SAV  single    1.762  0.020  1.762
 2Y0  C2   N3   aromatic  1.320  0.020  1.320
 2Y0  C4   N3   aromatic  1.344  0.020  1.344
 2Y0  C4   NAD  single    1.347  0.020  1.347
 2Y0  SAV  CAP  single    1.821  0.020  1.821
 2Y0  CBA  CAK  aromatic  1.390  0.020  1.390
 2Y0  CBC  NAS  aromatic  1.362  0.020  1.362
 2Y0  CBC  CAP  single    1.492  0.020  1.492
 2Y0  CAH  CAZ  aromatic  1.393  0.020  1.393
 2Y0  CAK  CAZ  aromatic  1.392  0.020  1.392
 2Y0  CAZ  OAU  single    1.347  0.020  1.347
 2Y0  OAU  CAN  single    1.417  0.020  1.417
 2Y0  CAN  CAM  single    1.510  0.020  1.510
 2Y0  CAM  NAT  single    1.458  0.020  1.458
 2Y0  NAT  SBF  single    1.646  0.020  1.646
 2Y0  CAB  SBF  single    1.778  0.020  1.778
 2Y0  SBF  OAF  double    1.455  0.020  1.455
 2Y0  SBF  OAE  double    1.455  0.020  1.455
 2Y0  CAB  H1   single    0.970  0.020  1.090
 2Y0  CAB  H2   single    0.970  0.020  1.090
 2Y0  CAB  H3   single    0.970  0.020  1.090
 2Y0  NAT  H4   single    0.890  0.020  1.040
 2Y0  CAM  H5   single    0.970  0.020  1.090
 2Y0  CAM  H6   single    0.970  0.020  1.090
 2Y0  CAN  H7   single    0.970  0.020  1.090
 2Y0  CAN  H8   single    0.970  0.020  1.090
 2Y0  CAK  H9   single    0.930  0.020  1.080
 2Y0  CAH  H10  single    0.930  0.020  1.080
 2Y0  CAG  H11  single    0.930  0.020  1.080
 2Y0  CAI  H12  single    0.930  0.020  1.080
 2Y0  CAO  H13  single    0.970  0.020  1.090
 2Y0  CAO  H14  single    0.970  0.020  1.090
 2Y0  CAL  H15  single    0.970  0.020  1.090
 2Y0  CAL  H16  single    0.970  0.020  1.090
 2Y0  CAA  H17  single    0.970  0.020  1.090
 2Y0  CAA  H18  single    0.970  0.020  1.090
 2Y0  CAA  H19  single    0.970  0.020  1.090
 2Y0  CAP  H20  single    0.970  0.020  1.090
 2Y0  CAP  H21  single    0.970  0.020  1.090
 2Y0  NAC  H22  single    0.890  0.020  1.040
 2Y0  NAC  H23  single    0.890  0.020  1.040
 2Y0  C5   H24  single    0.930  0.020  1.080
 2Y0  NAD  H25  single    0.890  0.020  1.040
 2Y0  NAD  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
 2Y0  H3   CAB  H2   110.32  3.000
 2Y0  H3   CAB  H1   110.00  3.000
 2Y0  H2   CAB  H1   109.59  3.000
 2Y0  H3   CAB  SBF  109.26  3.000
 2Y0  H2   CAB  SBF  109.75  3.000
 2Y0  H1   CAB  SBF  107.88  3.000
 2Y0  NAT  SBF  OAF  106.12  3.000
 2Y0  OAF  SBF  OAE  119.56  3.000
 2Y0  NAT  SBF  OAE  107.16  3.000
 2Y0  OAE  SBF  CAB  107.89  3.000
 2Y0  OAF  SBF  CAB  108.25  3.000
 2Y0  NAT  SBF  CAB  107.28  3.000
 2Y0  H4   NAT  CAM  114.17  3.000
 2Y0  H4   NAT  SBF  111.77  3.000
 2Y0  CAM  NAT  SBF  119.86  3.000
 2Y0  H6   CAM  H5   107.74  3.000
 2Y0  H6   CAM  CAN  107.50  3.000
 2Y0  H5   CAM  CAN  110.01  3.000
 2Y0  H6   CAM  NAT  109.08  3.000
 2Y0  H5   CAM  NAT  112.34  3.000
 2Y0  CAN  CAM  NAT  110.02  3.000
 2Y0  H8   CAN  H7   108.42  3.000
 2Y0  H8   CAN  OAU  110.75  3.000
 2Y0  H7   CAN  OAU  111.12  3.000
 2Y0  H8   CAN  CAM  110.07  3.000
 2Y0  H7   CAN  CAM  108.96  3.000
 2Y0  OAU  CAN  CAM  107.51  3.000
 2Y0  CAZ  OAU  CAN  119.18  3.000
 2Y0  CAH  CAZ  CAK  119.96  3.000
 2Y0  CAK  CAZ  OAU  115.90  3.000
 2Y0  CAH  CAZ  OAU  124.14  3.000
 2Y0  H9   CAK  CBA  120.11  3.000
 2Y0  H9   CAK  CAZ  119.40  3.000
 2Y0  CBA  CAK  CAZ  120.49  3.000
 2Y0  H10  CAH  CAG  119.09  3.000
 2Y0  H10  CAH  CAZ  121.77  3.000
 2Y0  CAG  CAH  CAZ  119.14  3.000
 2Y0  H11  CAG  CAI  119.61  3.000
 2Y0  H11  CAG  CAH  119.09  3.000
 2Y0  CAI  CAG  CAH  121.30  3.000
 2Y0  H12  CAI  CBA  121.22  3.000
 2Y0  H12  CAI  CAG  119.26  3.000
 2Y0  CBA  CAI  CAG  119.52  3.000
 2Y0  CBE  CBA  CAI  121.55  3.000
 2Y0  CBE  CBA  CAK  118.86  3.000
 2Y0  CAI  CBA  CAK  119.59  3.000
 2Y0  SAW  CBE  NAS  113.36  3.000
 2Y0  NAS  CBE  CBA  124.14  3.000
 2Y0  SAW  CBE  CBA  122.50  3.000
 2Y0  CBC  NAS  CBE  112.08  3.000
 2Y0  CBD  SAW  CBE   90.08  3.000
 2Y0  CBC  CBD  CAO  128.69  3.000
 2Y0  CBC  CBD  SAW  108.80  3.000
 2Y0  CAO  CBD  SAW  122.46  3.000
 2Y0  H14  CAO  H13  105.89  3.000
 2Y0  H14  CAO  CAL  109.62  3.000
 2Y0  H13  CAO  CAL  109.56  3.000
 2Y0  H14  CAO  CBD  108.71  3.000
 2Y0  H13  CAO  CBD  110.14  3.000
 2Y0  CAL  CAO  CBD  112.69  3.000
 2Y0  H16  CAL  H15  106.41  3.000
 2Y0  H16  CAL  CAA  110.12  3.000
 2Y0  H15  CAL  CAA  109.92  3.000
 2Y0  H16  CAL  CAO  109.25  3.000
 2Y0  H15  CAL  CAO  109.09  3.000
 2Y0  CAA  CAL  CAO  111.90  3.000
 2Y0  H19  CAA  H18  107.60  3.000
 2Y0  H19  CAA  H17  107.67  3.000
 2Y0  H18  CAA  H17  107.73  3.000
 2Y0  H19  CAA  CAL  111.12  3.000
 2Y0  H18  CAA  CAL  111.30  3.000
 2Y0  H17  CAA  CAL  111.24  3.000
 2Y0  CAP  CBC  CBD  124.74  3.000
 2Y0  CAP  CBC  NAS  119.57  3.000
 2Y0  CBD  CBC  NAS  115.68  3.000
 2Y0  H21  CAP  H20  108.25  3.000
 2Y0  H21  CAP  SAV  109.49  3.000
 2Y0  H20  CAP  SAV  109.14  3.000
 2Y0  H21  CAP  CBC  111.76  3.000
 2Y0  H20  CAP  CBC  110.60  3.000
 2Y0  SAV  CAP  CBC  107.58  3.000
 2Y0  C2   SAV  CAP  102.68  3.000
 2Y0  N1   C2   N3   128.69  3.000
 2Y0  N3   C2   SAV  112.75  3.000
 2Y0  N1   C2   SAV  118.56  3.000
 2Y0  C4   N3   C2   115.68  3.000
 2Y0  C6   N1   C2   115.71  3.000
 2Y0  C5   C6   NAC  122.11  3.000
 2Y0  C5   C6   N1   121.50  3.000
 2Y0  NAC  C6   N1   116.38  3.000
 2Y0  H23  NAC  H22  116.65  3.000
 2Y0  H23  NAC  C6   119.90  3.000
 2Y0  H22  NAC  C6   118.63  3.000
 2Y0  H24  C5   C4   121.60  3.000
 2Y0  H24  C5   C6   121.47  3.000
 2Y0  C4   C5   C6   116.93  3.000
 2Y0  NAD  C4   C5   121.89  3.000
 2Y0  NAD  C4   N3   116.61  3.000
 2Y0  C5   C4   N3   121.49  3.000
 2Y0  H26  NAD  H25  116.60  3.000
 2Y0  H26  NAD  C4   118.56  3.000
 2Y0  H25  NAD  C4   119.92  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
 2Y0  CONST_01  CAI  CAG  CAH  CAZ     0.00   0.0  0
 2Y0  CONST_02  CAI  CBA  CAK  CAZ     0.00   0.0  0
 2Y0  CONST_03  CBE  CBA  CAK  CAZ   180.00   0.0  0
 2Y0  CONST_04  CAG  CAI  CBA  CAK     0.00   0.0  0
 2Y0  CONST_05  SAW  CBE  CBA  CAK   180.00   0.0  0
 2Y0  CONST_06  NAS  CBE  CBA  CAK     0.00   0.0  0
 2Y0  CONST_07  CAG  CAH  CAZ  CAK     0.00   0.0  0
 2Y0  CONST_08  CBA  CAI  CAG  CAH     0.00   0.0  0
 2Y0  CONST_09  CBA  CAK  CAZ  CAH     0.00   0.0  0
 2Y0  CONST_10  CBE  CBA  CAI  CAG   180.00   0.0  0
 2Y0  CONST_11  SAW  CBE  CBA  CAI     0.00   0.0  0
 2Y0  CONST_12  NAS  CBE  CBA  CAI   180.00   0.0  0
 2Y0  CONST_13  CBD  SAW  CBE  CBA   180.00   0.0  0
 2Y0  CONST_14  CBC  NAS  CBE  CBA   180.00   0.0  0
 2Y0  CONST_15  CBC  CBD  SAW  CBE     0.00   0.0  0
 2Y0  CONST_16  CBD  CBC  NAS  CBE     0.00   0.0  0
 2Y0  CONST_17  CBD  SAW  CBE  NAS     0.00   0.0  0
 2Y0  CONST_18  SAW  CBD  CBC  NAS     0.00   0.0  0
 2Y0  CONST_19  CBC  NAS  CBE  SAW     0.00   0.0  0
 2Y0  CONST_20  C5   C6   N1   C2      0.00   0.0  0
 2Y0  CONST_21  C5   C4   N3   C2      0.00   0.0  0
 2Y0  CONST_22  C6   N1   C2   N3      0.00   0.0  0
 2Y0  CONST_23  C6   C5   C4   N3      0.00   0.0  0
 2Y0  CONST_24  C4   C5   C6   N1      0.00   0.0  0
 2Y0  CONST_25  C4   N3   C2   N1      0.00   0.0  0
 2Y0  CONST_26  CAG  CAH  CAZ  OAU   180.00   0.0  0
 2Y0  CONST_27  CBA  CAK  CAZ  OAU   180.00   0.0  0
 2Y0  CONST_28  CAO  CBD  SAW  CBE   180.00   0.0  0
 2Y0  CONST_29  CAP  CBC  NAS  CBE   180.00   0.0  0
 2Y0  CONST_30  CAO  CBD  CBC  NAS   180.00   0.0  0
 2Y0  CONST_31  CAP  CBC  CBD  SAW   180.00   0.0  0
 2Y0  CONST_32  C6   N1   C2   SAV   180.00   0.0  0
 2Y0  CONST_33  C4   N3   C2   SAV   180.00   0.0  0
 2Y0  CONST_34  NAC  C6   N1   C2    180.00   0.0  0
 2Y0  CONST_35  NAD  C4   N3   C2    180.00   0.0  0
 2Y0  CONST_36  NAD  C4   C5   C6    180.00   0.0  0
 2Y0  CONST_37  C4   C5   C6   NAC   180.00   0.0  0
 2Y0  CONST_38  H11  CAG  CAH  CAZ   180.00   0.0  0
 2Y0  CONST_39  H12  CAI  CBA  CAK   180.00   0.0  0
 2Y0  CONST_40  H10  CAH  CAZ  CAK   180.00   0.0  0
 2Y0  CONST_41  H9   CAK  CAZ  CAH   180.00   0.0  0
 2Y0  CONST_42  H24  C5   C4   N3    180.00   0.0  0
 2Y0  CONST_43  H25  NAD  C4   N3    180.00   0.0  0
 2Y0  CONST_44  H26  NAD  C4   N3      0.00   0.0  0
 2Y0  CONST_45  H22  NAC  C6   N1      0.00   0.0  0
 2Y0  CONST_46  H23  NAC  C6   N1    180.00   0.0  0
 2Y0  Var_01    CAH  CAZ  OAU  CAN    -6.94  30.0  2
 2Y0  Var_02    SAV  CAP  CBC  NAS   -85.48  30.0  2
 2Y0  Var_03    CAL  CAO  CBD  SAW   -90.81  30.0  2
 2Y0  Var_04    N1   C2   SAV  CAP     1.60  30.0  2
 2Y0  Var_05    CAA  CAL  CAO  CBD  -178.87  30.0  1
 2Y0  Var_06    H7   CAN  OAU  CAZ    65.10  30.0  3
 2Y0  Var_07    CAM  NAT  SBF  CAB    64.75  30.0  1
 2Y0  Var_08    CAN  CAM  NAT  SBF   160.34  30.0  2
 2Y0  Var_09    OAU  CAN  CAM  NAT    61.68  30.0  1
 2Y0  Var_10    H1   CAB  SBF  OAE   -64.91  30.0  3
 2Y0  Var_11    H17  CAA  CAL  CAO   179.31  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
 2Y0  plan-1  CBA  0.020
 2Y0  plan-1  CBE  0.020
 2Y0  plan-1  NAS  0.020
 2Y0  plan-1  SAW  0.020
 2Y0  plan-1  CBD  0.020
 2Y0  plan-1  CAO  0.020
 2Y0  plan-1  CBC  0.020
 2Y0  plan-1  CAP  0.020
 2Y0  plan-2  OAU  0.020
 2Y0  plan-2  CAZ  0.020
 2Y0  plan-2  CAK  0.020
 2Y0  plan-2  CAH  0.020
 2Y0  plan-2  CAG  0.020
 2Y0  plan-2  CAI  0.020
 2Y0  plan-2  CBA  0.020
 2Y0  plan-2  CBE  0.020
 2Y0  plan-2  H9   0.020
 2Y0  plan-2  H10  0.020
 2Y0  plan-2  H11  0.020
 2Y0  plan-2  H12  0.020
 2Y0  plan-3  SAV  0.020
 2Y0  plan-3  C2   0.020
 2Y0  plan-3  N3   0.020
 2Y0  plan-3  N1   0.020
 2Y0  plan-3  C6   0.020
 2Y0  plan-3  NAC  0.020
 2Y0  plan-3  C5   0.020
 2Y0  plan-3  C4   0.020
 2Y0  plan-3  NAD  0.020
 2Y0  plan-3  H24  0.020
 2Y0  plan-4  C6   0.020
 2Y0  plan-4  NAC  0.020
 2Y0  plan-4  H22  0.020
 2Y0  plan-4  H23  0.020
 2Y0  plan-5  C4   0.020
 2Y0  plan-5  NAD  0.020
 2Y0  plan-5  H25  0.020
 2Y0  plan-5  H26  0.020

