# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:23:10 2022
#   Inital geometry file: a 134 line input string
#   Ligand name: 2-{[(1R)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1sc(nc1[C@@H](C)Sc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)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
 2Y1  2Y1  2-{[(1R)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine  ligand  57  31  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2Y1
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
 2Y1  FAF  F  F     0  -0.378   8.3559  -1.3645   0.4225
 2Y1  CAL  C  CH2   0  -0.034   7.6080  -1.6250  -0.7209
 2Y1  CAM  C  CH2   0  -0.246   6.1624  -1.2926  -0.4927
 2Y1  OAS  O  O2    0  -0.468   6.0446   0.1074  -0.3330
 2Y1  CAZ  C  CR6   0   0.355   4.8277   0.6291  -0.0961
 2Y1  CAJ  C  CR16  0  -0.472   3.6575  -0.1004  -0.0126
 2Y1  CAY  C  CR6   0   0.303   4.7933   2.0305   0.0739
 2Y1  OAR  O  O2    0  -0.457   5.9730   2.6578  -0.0344
 2Y1  CAB  C  CH3   0  -0.439   5.9994   4.0651   0.1118
 2Y1  CAH  C  CR16  0  -0.367   3.5801   2.6490   0.3323
 2Y1  CAG  C  CR16  0  -0.307   2.4088   1.9068   0.4204
 2Y1  CAX  C  CR6   0   0.103   2.4331   0.5315   0.2454
 2Y1  CBC  C  CR5   0   0.001   1.1899  -0.2288   0.3310
 2Y1  NAQ  N  N     0  -0.400   0.0651   0.2622   0.7478
 2Y1  SAU  S  S2    0   0.223   1.0752  -1.8920  -0.1440
 2Y1  CBB  C  CR5   0  -0.264  -0.5989  -1.8967   0.2618
 2Y1  CAN  C  CH2   0  -0.517  -1.4693  -3.0869   0.0278
 2Y1  CAK  C  CH2   0  -0.413  -2.2379  -2.9973  -1.2944
 2Y1  CAA  C  CH3   0  -0.667  -3.1380  -4.2029  -1.5154
 2Y1  CBD  C  CR5   0   0.423  -0.9415  -0.6559   0.7135
 2Y1  CBE  C  CH1   0  -0.485  -2.3155  -0.2462   1.1331
 2Y1  CAC  C  CH3   0  -0.624  -2.3545   0.3912   2.5126
 2Y1  SAT  S  S2    0   0.045  -2.9239   0.9053  -0.1565
 2Y1  C2   C  CR6   0   0.239  -4.6742   0.7008  -0.0779
 2Y1  N3   N  N     0  -0.501  -5.3081   1.4687  -0.9455
 2Y1  N1   N  N     0  -0.473  -5.1796  -0.1581   0.7766
 2Y1  C6   C  CR6   0   0.514  -6.5205  -0.2814   0.7634
 2Y1  NAD  N  NH2   0  -0.836  -7.0475  -1.1528   1.6364
 2Y1  C5   C  CR16  0  -0.501  -7.3104   0.4673  -0.1091
 2Y1  C4   C  CR6   0   0.482  -6.6463   1.3495  -0.9594
 2Y1  NAE  N  NH2   0  -0.832  -7.3131   2.1526  -1.8164
 2Y1  H1   H  HCH2  0   0.222   8.0230  -1.0412  -1.5441
 2Y1  H2   H  HCH2  0   0.225   7.6947  -2.6852  -0.9609
 2Y1  H3   H  HCH2  0   0.240   5.5922  -1.6406  -1.3615
 2Y1  H4   H  HCH2  0   0.244   5.7854  -1.8232   0.3891
 2Y1  H5   H  HCR6  0   0.282   3.6885  -1.1755  -0.1377
 2Y1  H6   H  HCH3  0   0.232   5.3861   4.5636  -0.6429
 2Y1  H7   H  HCH3  0   0.232   5.6638   4.3783   1.1035
 2Y1  H8   H  HCH3  0   0.262   7.0347   4.3679  -0.0212
 2Y1  H9   H  HCR6  0   0.288   3.5244   3.7207   0.4637
 2Y1  H10  H  HCR6  0   0.261   1.4737   2.4115   0.6199
 2Y1  H11  H  HCH2  0   0.259  -0.8717  -4.0013   0.0433
 2Y1  H12  H  HCH2  0   0.253  -2.1776  -3.1797   0.8561
 2Y1  H13  H  HCH2  0   0.225  -2.8341  -2.0800  -1.3023
 2Y1  H14  H  HCH2  0   0.227  -1.5247  -2.9062  -2.1175
 2Y1  H15  H  HCH3  0   0.221  -3.8823  -4.2925  -0.7221
 2Y1  H16  H  HCH3  0   0.234  -3.6729  -4.1271  -2.4624
 2Y1  H17  H  HCH3  0   0.222  -2.5618  -5.1296  -1.5343
 2Y1  H18  H  HCH1  0   0.297  -2.9838  -1.1068   1.1084
 2Y1  H19  H  HCH3  0   0.233  -1.7084   1.2664   2.5612
 2Y1  H20  H  HCH3  0   0.244  -3.3711   0.6899   2.7631
 2Y1  H21  H  HCH3  0   0.236  -2.0170  -0.3250   3.2639
 2Y1  H22  H  HNH2  0   0.395  -6.4413  -1.7237   2.1985
 2Y1  H23  H  HNH2  0   0.403  -8.0310  -1.3549   1.6439
 2Y1  H24  H  HCR6  0   0.268  -8.3874   0.3673  -0.1245
 2Y1  H25  H  HNH2  0   0.397  -8.2754   1.9517  -2.0278
 2Y1  H26  H  HNH2  0   0.389  -6.7863   2.5900  -2.5536

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
 2Y1  CAK  CAN  single    1.532  0.020  1.532
 2Y1  CAK  CAA  single    1.521  0.020  1.521
 2Y1  CAN  CBB  single    1.493  0.020  1.493
 2Y1  SAU  CBB  aromatic  1.723  0.020  1.723
 2Y1  SAU  CBC  aromatic  1.734  0.020  1.734
 2Y1  CBB  CBD  aromatic  1.364  0.020  1.364
 2Y1  C5   C6   aromatic  1.395  0.020  1.395
 2Y1  C5   C4   aromatic  1.394  0.020  1.394
 2Y1  NAD  C6   single    1.341  0.020  1.341
 2Y1  NAE  C4   single    1.351  0.020  1.351
 2Y1  CAG  CAH  aromatic  1.389  0.020  1.389
 2Y1  CAG  CAX  aromatic  1.387  0.020  1.387
 2Y1  C6   N1   aromatic  1.347  0.020  1.347
 2Y1  C4   N3   aromatic  1.344  0.020  1.344
 2Y1  CBC  CAX  single    1.460  0.020  1.460
 2Y1  CBC  NAQ  aromatic  1.296  0.020  1.296
 2Y1  N1   C2   aromatic  1.313  0.020  1.313
 2Y1  N3   C2   aromatic  1.321  0.020  1.321
 2Y1  CAH  CAY  aromatic  1.386  0.020  1.386
 2Y1  CAX  CAJ  aromatic  1.402  0.020  1.402
 2Y1  C2   SAT  single    1.764  0.020  1.764
 2Y1  CAB  OAR  single    1.415  0.020  1.415
 2Y1  CBD  NAQ  aromatic  1.363  0.020  1.363
 2Y1  CBD  CBE  single    1.494  0.020  1.494
 2Y1  SAT  CBE  single    1.833  0.020  1.833
 2Y1  CAY  OAR  single    1.340  0.020  1.340
 2Y1  CAY  CAZ  aromatic  1.412  0.020  1.412
 2Y1  CAJ  CAZ  aromatic  1.381  0.020  1.381
 2Y1  CAZ  OAS  single    1.345  0.020  1.345
 2Y1  CBE  CAC  single    1.520  0.020  1.520
 2Y1  OAS  CAM  single    1.414  0.020  1.414
 2Y1  CAM  CAL  single    1.501  0.020  1.501
 2Y1  CAL  FAF  single    1.391  0.020  1.391
 2Y1  CAL  H1   single    0.970  0.020  1.090
 2Y1  CAL  H2   single    0.970  0.020  1.090
 2Y1  CAM  H3   single    0.970  0.020  1.090
 2Y1  CAM  H4   single    0.970  0.020  1.090
 2Y1  CAJ  H5   single    0.930  0.020  1.080
 2Y1  CAB  H6   single    0.970  0.020  1.090
 2Y1  CAB  H7   single    0.970  0.020  1.090
 2Y1  CAB  H8   single    0.970  0.020  1.090
 2Y1  CAH  H9   single    0.930  0.020  1.080
 2Y1  CAG  H10  single    0.930  0.020  1.080
 2Y1  CAN  H11  single    0.970  0.020  1.090
 2Y1  CAN  H12  single    0.970  0.020  1.090
 2Y1  CAK  H13  single    0.970  0.020  1.090
 2Y1  CAK  H14  single    0.970  0.020  1.090
 2Y1  CAA  H15  single    0.970  0.020  1.090
 2Y1  CAA  H16  single    0.970  0.020  1.090
 2Y1  CAA  H17  single    0.970  0.020  1.090
 2Y1  CBE  H18  single    0.970  0.020  1.090
 2Y1  CAC  H19  single    0.970  0.020  1.090
 2Y1  CAC  H20  single    0.970  0.020  1.090
 2Y1  CAC  H21  single    0.970  0.020  1.090
 2Y1  NAD  H22  single    0.860  0.020  1.020
 2Y1  NAD  H23  single    0.860  0.020  1.020
 2Y1  C5   H24  single    0.930  0.020  1.080
 2Y1  NAE  H25  single    0.890  0.020  1.040
 2Y1  NAE  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
 2Y1  H2   CAL  H1   108.90  3.000
 2Y1  H2   CAL  CAM  108.99  3.000
 2Y1  H1   CAL  CAM  111.26  3.000
 2Y1  H2   CAL  FAF  108.68  3.000
 2Y1  H1   CAL  FAF  108.39  3.000
 2Y1  CAM  CAL  FAF  110.58  3.000
 2Y1  H4   CAM  H3   107.77  3.000
 2Y1  H4   CAM  OAS  111.09  3.000
 2Y1  H3   CAM  OAS  111.14  3.000
 2Y1  H4   CAM  CAL  110.27  3.000
 2Y1  H3   CAM  CAL  108.08  3.000
 2Y1  OAS  CAM  CAL  108.46  3.000
 2Y1  CAZ  OAS  CAM  118.64  3.000
 2Y1  CAY  CAZ  CAJ  119.75  3.000
 2Y1  CAJ  CAZ  OAS  124.90  3.000
 2Y1  CAY  CAZ  OAS  115.35  3.000
 2Y1  H5   CAJ  CAX  119.60  3.000
 2Y1  H5   CAJ  CAZ  119.54  3.000
 2Y1  CAX  CAJ  CAZ  120.86  3.000
 2Y1  CAH  CAY  OAR  125.21  3.000
 2Y1  OAR  CAY  CAZ  115.68  3.000
 2Y1  CAH  CAY  CAZ  119.11  3.000
 2Y1  CAB  OAR  CAY  118.26  3.000
 2Y1  H8   CAB  H7   108.89  3.000
 2Y1  H8   CAB  H6   108.85  3.000
 2Y1  H7   CAB  H6   108.88  3.000
 2Y1  H8   CAB  OAR  106.40  3.000
 2Y1  H7   CAB  OAR  111.90  3.000
 2Y1  H6   CAB  OAR  111.83  3.000
 2Y1  H9   CAH  CAG  118.58  3.000
 2Y1  H9   CAH  CAY  120.67  3.000
 2Y1  CAG  CAH  CAY  120.75  3.000
 2Y1  H10  CAG  CAX  120.09  3.000
 2Y1  H10  CAG  CAH  119.44  3.000
 2Y1  CAX  CAG  CAH  120.47  3.000
 2Y1  CBC  CAX  CAG  119.62  3.000
 2Y1  CBC  CAX  CAJ  121.32  3.000
 2Y1  CAG  CAX  CAJ  119.06  3.000
 2Y1  SAU  CBC  NAQ  113.21  3.000
 2Y1  NAQ  CBC  CAX  124.10  3.000
 2Y1  SAU  CBC  CAX  122.68  3.000
 2Y1  CBD  NAQ  CBC  112.19  3.000
 2Y1  CBB  SAU  CBC   90.14  3.000
 2Y1  CBD  CBB  CAN  129.09  3.000
 2Y1  CBD  CBB  SAU  108.64  3.000
 2Y1  CAN  CBB  SAU  122.13  3.000
 2Y1  H12  CAN  H11  105.81  3.000
 2Y1  H12  CAN  CAK  109.49  3.000
 2Y1  H11  CAN  CAK  109.61  3.000
 2Y1  H12  CAN  CBB  109.06  3.000
 2Y1  H11  CAN  CBB  110.25  3.000
 2Y1  CAK  CAN  CBB  112.40  3.000
 2Y1  H14  CAK  H13  106.27  3.000
 2Y1  H14  CAK  CAA  110.05  3.000
 2Y1  H13  CAK  CAA  109.95  3.000
 2Y1  H14  CAK  CAN  109.12  3.000
 2Y1  H13  CAK  CAN  109.19  3.000
 2Y1  CAA  CAK  CAN  112.09  3.000
 2Y1  H17  CAA  H16  107.64  3.000
 2Y1  H17  CAA  H15  107.63  3.000
 2Y1  H16  CAA  H15  107.61  3.000
 2Y1  H17  CAA  CAK  111.29  3.000
 2Y1  H16  CAA  CAK  111.20  3.000
 2Y1  H15  CAA  CAK  111.29  3.000
 2Y1  CBE  CBD  CBB  124.99  3.000
 2Y1  CBE  CBD  NAQ  119.18  3.000
 2Y1  CBB  CBD  NAQ  115.82  3.000
 2Y1  H18  CBE  SAT  106.06  3.000
 2Y1  H18  CBE  CAC  109.63  3.000
 2Y1  SAT  CBE  CAC  111.50  3.000
 2Y1  H18  CBE  CBD  109.94  3.000
 2Y1  CAC  CBE  CBD  113.17  3.000
 2Y1  SAT  CBE  CBD  106.26  3.000
 2Y1  H21  CAC  H20  108.08  3.000
 2Y1  H21  CAC  H19  108.25  3.000
 2Y1  H20  CAC  H19  108.86  3.000
 2Y1  H21  CAC  CBE  109.97  3.000
 2Y1  H20  CAC  CBE  110.35  3.000
 2Y1  H19  CAC  CBE  111.25  3.000
 2Y1  C2   SAT  CBE  103.02  3.000
 2Y1  N1   C2   N3   128.55  3.000
 2Y1  N3   C2   SAT  112.31  3.000
 2Y1  N1   C2   SAT  119.13  3.000
 2Y1  C4   N3   C2   115.68  3.000
 2Y1  C6   N1   C2   115.90  3.000
 2Y1  C5   C6   NAD  122.22  3.000
 2Y1  NAD  C6   N1   116.38  3.000
 2Y1  C5   C6   N1   121.39  3.000
 2Y1  H23  NAD  H22  118.20  3.000
 2Y1  H23  NAD  C6   121.37  3.000
 2Y1  H22  NAD  C6   119.75  3.000
 2Y1  H24  C5   C4   121.61  3.000
 2Y1  H24  C5   C6   121.54  3.000
 2Y1  C4   C5   C6   116.84  3.000
 2Y1  NAE  C4   C5   121.89  3.000
 2Y1  NAE  C4   N3   116.46  3.000
 2Y1  C5   C4   N3   121.63  3.000
 2Y1  H26  NAE  H25  115.71  3.000
 2Y1  H26  NAE  C4   117.71  3.000
 2Y1  H25  NAE  C4   119.15  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
 2Y1  CONST_01  CAG  CAH  CAY  CAZ     0.00   0.0  0
 2Y1  CONST_02  CAG  CAX  CAJ  CAZ     0.00   0.0  0
 2Y1  CONST_03  CBC  CAX  CAJ  CAZ   180.00   0.0  0
 2Y1  CONST_04  CAH  CAG  CAX  CAJ     0.00   0.0  0
 2Y1  CONST_05  SAU  CBC  CAX  CAJ     0.00   0.0  0
 2Y1  CONST_06  NAQ  CBC  CAX  CAJ   180.00   0.0  0
 2Y1  CONST_07  CAH  CAY  CAZ  CAJ     0.00   0.0  0
 2Y1  CONST_08  CAX  CAG  CAH  CAY     0.00   0.0  0
 2Y1  CONST_09  CAX  CAJ  CAZ  CAY     0.00   0.0  0
 2Y1  CONST_10  CBC  CAX  CAG  CAH   180.00   0.0  0
 2Y1  CONST_11  SAU  CBC  CAX  CAG   180.00   0.0  0
 2Y1  CONST_12  NAQ  CBC  CAX  CAG     0.00   0.0  0
 2Y1  CONST_13  CBB  SAU  CBC  CAX   180.00   0.0  0
 2Y1  CONST_14  CBD  NAQ  CBC  CAX   180.00   0.0  0
 2Y1  CONST_15  CBD  CBB  SAU  CBC     0.00   0.0  0
 2Y1  CONST_16  CBB  CBD  NAQ  CBC     0.00   0.0  0
 2Y1  CONST_17  CBB  SAU  CBC  NAQ     0.00   0.0  0
 2Y1  CONST_18  SAU  CBB  CBD  NAQ     0.00   0.0  0
 2Y1  CONST_19  CBD  NAQ  CBC  SAU     0.00   0.0  0
 2Y1  CONST_20  C5   C6   N1   C2      0.00   0.0  0
 2Y1  CONST_21  C5   C4   N3   C2      0.00   0.0  0
 2Y1  CONST_22  C6   C5   C4   N3      0.00   0.0  0
 2Y1  CONST_23  C6   N1   C2   N3      0.00   0.0  0
 2Y1  CONST_24  C4   C5   C6   N1      0.00   0.0  0
 2Y1  CONST_25  C4   N3   C2   N1      0.00   0.0  0
 2Y1  CONST_26  CAH  CAY  CAZ  OAS   180.00   0.0  0
 2Y1  CONST_27  CAX  CAJ  CAZ  OAS   180.00   0.0  0
 2Y1  CONST_28  OAR  CAY  CAZ  CAJ   180.00   0.0  0
 2Y1  CONST_29  CAG  CAH  CAY  OAR   180.00   0.0  0
 2Y1  CONST_30  CAN  CBB  SAU  CBC   180.00   0.0  0
 2Y1  CONST_31  CBE  CBD  NAQ  CBC   180.00   0.0  0
 2Y1  CONST_32  CAN  CBB  CBD  NAQ   180.00   0.0  0
 2Y1  CONST_33  CBE  CBD  CBB  SAU   180.00   0.0  0
 2Y1  CONST_34  C6   N1   C2   SAT   180.00   0.0  0
 2Y1  CONST_35  C4   N3   C2   SAT   180.00   0.0  0
 2Y1  CONST_36  NAD  C6   N1   C2    180.00   0.0  0
 2Y1  CONST_37  NAE  C4   N3   C2    180.00   0.0  0
 2Y1  CONST_38  NAE  C4   C5   C6    180.00   0.0  0
 2Y1  CONST_39  C4   C5   C6   NAD   180.00   0.0  0
 2Y1  CONST_40  H9   CAH  CAY  CAZ   180.00   0.0  0
 2Y1  CONST_41  H10  CAG  CAX  CAJ   180.00   0.0  0
 2Y1  CONST_42  H5   CAJ  CAZ  CAY   180.00   0.0  0
 2Y1  CONST_43  H24  C5   C4   N3    180.00   0.0  0
 2Y1  CONST_44  H25  NAE  C4   N3    180.00   0.0  0
 2Y1  CONST_46  H22  NAD  C6   N1      0.00   0.0  0
 2Y1  CONST_47  H23  NAD  C6   N1    180.00   0.0  0
 2Y1  Var_01    CAY  CAZ  OAS  CAM   178.99  30.0  2
 2Y1  Var_02    CAH  CAY  OAR  CAB    -0.61  30.0  2
 2Y1  Var_03    CAK  CAN  CBB  SAU   -95.97  30.0  1
 2Y1  Var_04    N1   C2   SAT  CBE    -1.01  30.0  3
 2Y1  Var_05    CAA  CAK  CAN  CBB  -179.13  30.0  2
 2Y1  Var_06    H3   CAM  OAS  CAZ    62.28  30.0  3
 2Y1  Var_07    H6   CAB  OAR  CAY   -60.66  30.0  3
 2Y1  Var_08    OAS  CAM  CAL  FAF    67.16  30.0  2
 2Y1  Var_09    H15  CAA  CAK  CAN    60.39  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
 2Y1  chir_01  CBE  CBD  SAT  CAC  positiv

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
 2Y1  plan-1  CAX  0.020
 2Y1  plan-1  CBC  0.020
 2Y1  plan-1  NAQ  0.020
 2Y1  plan-1  SAU  0.020
 2Y1  plan-1  CBB  0.020
 2Y1  plan-1  CAN  0.020
 2Y1  plan-1  CBD  0.020
 2Y1  plan-1  CBE  0.020
 2Y1  plan-2  OAS  0.020
 2Y1  plan-2  CAZ  0.020
 2Y1  plan-2  CAJ  0.020
 2Y1  plan-2  CAY  0.020
 2Y1  plan-2  OAR  0.020
 2Y1  plan-2  CAH  0.020
 2Y1  plan-2  CAG  0.020
 2Y1  plan-2  CAX  0.020
 2Y1  plan-2  CBC  0.020
 2Y1  plan-2  H5   0.020
 2Y1  plan-2  H9   0.020
 2Y1  plan-2  H10  0.020
 2Y1  plan-3  SAT  0.020
 2Y1  plan-3  C2   0.020
 2Y1  plan-3  N3   0.020
 2Y1  plan-3  N1   0.020
 2Y1  plan-3  C6   0.020
 2Y1  plan-3  NAD  0.020
 2Y1  plan-3  C5   0.020
 2Y1  plan-3  C4   0.020
 2Y1  plan-3  NAE  0.020
 2Y1  plan-3  H24  0.020
 2Y1  plan-4  C6   0.020
 2Y1  plan-4  NAD  0.020
 2Y1  plan-4  H22  0.020
 2Y1  plan-4  H23  0.020
 2Y1  plan-5  C4   0.020
 2Y1  plan-5  NAE  0.020
 2Y1  plan-5  H25  0.020
 2Y1  plan-5  H26  0.020

