# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 03:09:47 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: N-{2-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(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
 1QC  1QC  N-{2-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide  ligand  62  34  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1QC
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
 1QC  CAC  C  CH3   0  -0.800   7.8946   2.7249   1.1130
 1QC  SBH  S  S     0   1.343   6.5365   3.2020   0.0677
 1QC  OAF  O  OS    0  -0.673   5.8918   4.3603   0.6685
 1QC  OAG  O  OS    0  -0.671   7.0227   3.2806  -1.3010
 1QC  NAT  N  NC1   0  -0.735   5.4446   1.9696   0.1001
 1QC  CAM  C  CH2   0  -0.319   4.7410   1.6693   1.3420
 1QC  CAN  C  CH2   0  -0.196   3.5573   0.7739   1.0652
 1QC  OAV  O  O2    0  -0.473   4.0597  -0.4422   0.5433
 1QC  CBD  C  CR6   0   0.355   3.1920  -1.4110   0.1991
 1QC  CAK  C  CR16  0  -0.436   1.8252  -1.3414   0.3713
 1QC  CBC  C  CR6   0   0.305   3.7741  -2.5681  -0.3654
 1QC  OAU  O  O2    0  -0.454   5.1067  -2.5396  -0.5016
 1QC  CAB  C  CH3   0  -0.439   5.7451  -3.6633  -1.0781
 1QC  CAI  C  CR16  0  -0.369   2.9552  -3.6242  -0.7300
 1QC  CAH  C  CR16  0  -0.331   1.5786  -3.5488  -0.5471
 1QC  CBA  C  CR6   0   0.098   1.0021  -2.4157   0.0032
 1QC  CBG  C  CR5   0   0.011  -0.4386  -2.3045   0.2068
 1QC  NAS  N  N     0  -0.402  -1.0617  -1.1942   0.4458
 1QC  SAX  S  S2    0   0.233  -1.4830  -3.6882   0.1809
 1QC  CBF  C  CR5   0  -0.241  -2.8378  -2.6736   0.5015
 1QC  CAO  C  CH2   0  -0.504  -4.2261  -3.2133   0.5523
 1QC  CAL  C  CH2   0  -0.413  -4.8024  -3.5087  -0.8353
 1QC  CAA  C  CH3   0  -0.668  -6.2362  -4.0109  -0.7584
 1QC  CBE  C  CR5   0   0.337  -2.4037  -1.3846   0.6126
 1QC  CAP  C  CH2   0  -0.646  -3.2832  -0.2035   0.8492
 1QC  SAW  S  S2    0   0.044  -3.7458   0.4705  -0.7798
 1QC  C2   C  CR6   0   0.239  -4.8069   1.8113  -0.3569
 1QC  N3   N  N     0  -0.498  -5.2515   2.4643  -1.4144
 1QC  N1   N  N     0  -0.482  -5.0610   2.0355   0.9127
 1QC  C6   C  CR6   0   0.503  -5.8830   3.0704   1.1712
 1QC  NAD  N  NH2   0  -0.831  -6.1215   3.3336   2.4708
 1QC  C5   C  CR16  0  -0.498  -6.4259   3.8413   0.1467
 1QC  C4   C  CR6   0   0.489  -6.0768   3.4927  -1.1588
 1QC  NAE  N  NH2   0  -0.832  -6.5738   4.1473  -2.2266
 1QC  H1   H  HCH3  0   0.291   7.5387   2.5624   2.1281
 1QC  H2   H  HCH3  0   0.293   8.3426   1.8142   0.7217
 1QC  H3   H  HCH3  0   0.305   8.6250   3.5321   1.1060
 1QC  H4   H  HNC1  0   0.412   5.7911   1.1484  -0.3861
 1QC  H5   H  HCH2  0   0.254   5.3901   1.1990   2.0875
 1QC  H6   H  HCH2  0   0.276   4.3611   2.5965   1.7681
 1QC  H7   H  HCH2  0   0.248   3.0165   0.6066   2.0026
 1QC  H8   H  HCH2  0   0.242   2.8749   1.2509   0.3540
 1QC  H9   H  HCR6  0   0.286   1.3660  -0.4630   0.8033
 1QC  H10  H  HCH3  0   0.232   5.5922  -4.5677  -0.4836
 1QC  H11  H  HCH3  0   0.232   5.3995  -3.8474  -2.0985
 1QC  H12  H  HCH3  0   0.263   6.8073  -3.4345  -1.1018
 1QC  H13  H  HCR6  0   0.290   3.3699  -4.5216  -1.1668
 1QC  H14  H  HCR6  0   0.256   0.9726  -4.3904  -0.8597
 1QC  H19  H  HCH2  0   0.257  -4.2545  -4.1212   1.1607
 1QC  H20  H  HCH2  0   0.251  -4.8649  -2.4890   1.0631
 1QC  H21  H  HCH2  0   0.227  -4.7535  -2.5993  -1.4396
 1QC  H22  H  HCH2  0   0.224  -4.1744  -4.2497  -1.3371
 1QC  H23  H  HCH3  0   0.222  -6.3042  -4.9210  -0.1596
 1QC  H24  H  HCH3  0   0.222  -6.8903  -3.2654  -0.3024
 1QC  H25  H  HCH3  0   0.234  -6.6306  -4.2354  -1.7494
 1QC  H26  H  HCH2  0   0.290  -4.1868  -0.4750   1.3914
 1QC  H27  H  HCH2  0   0.299  -2.7559   0.5596   1.4189
 1QC  H28  H  HNH2  0   0.392  -5.8670   2.6385   3.1517
 1QC  H29  H  HNH2  0   0.399  -6.8684   3.9565   2.7249
 1QC  H30  H  HCR6  0   0.269  -7.0856   4.6736   0.3520
 1QC  H31  H  HNH2  0   0.392  -6.1441   3.9933  -3.1228
 1QC  H32  H  HNH2  0   0.399  -7.0349   5.0310  -2.0979

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
 1QC  CAC  SBH  single    1.779  0.020  1.779
 1QC  SBH  OAF  double    1.455  0.020  1.455
 1QC  SBH  OAG  double    1.455  0.020  1.455
 1QC  SBH  NAT  single    1.647  0.020  1.647
 1QC  NAT  CAM  single    1.459  0.020  1.459
 1QC  CAM  CAN  single    1.510  0.020  1.510
 1QC  CAN  OAV  single    1.416  0.020  1.416
 1QC  OAV  CBD  single    1.345  0.020  1.345
 1QC  CBD  CAK  aromatic  1.379  0.020  1.379
 1QC  CBD  CBC  aromatic  1.413  0.020  1.413
 1QC  CAK  CBA  aromatic  1.403  0.020  1.403
 1QC  CBC  OAU  single    1.340  0.020  1.340
 1QC  CBC  CAI  aromatic  1.385  0.020  1.385
 1QC  OAU  CAB  single    1.415  0.020  1.415
 1QC  CAI  CAH  aromatic  1.391  0.020  1.391
 1QC  CAH  CBA  aromatic  1.385  0.020  1.385
 1QC  CBA  CBG  single    1.459  0.020  1.459
 1QC  CBG  NAS  aromatic  1.295  0.020  1.295
 1QC  CBG  SAX  aromatic  1.734  0.020  1.734
 1QC  NAS  CBE  aromatic  1.366  0.020  1.366
 1QC  SAX  CBF  aromatic  1.723  0.020  1.723
 1QC  CBF  CAO  single    1.490  0.020  1.490
 1QC  CBF  CBE  aromatic  1.365  0.020  1.365
 1QC  CAO  CAL  single    1.531  0.020  1.531
 1QC  CAL  CAA  single    1.521  0.020  1.521
 1QC  CBE  CAP  single    1.491  0.020  1.491
 1QC  CAP  SAW  single    1.823  0.020  1.823
 1QC  SAW  C2   single    1.761  0.020  1.761
 1QC  C2   N3   aromatic  1.320  0.020  1.320
 1QC  C2   N1   aromatic  1.314  0.020  1.314
 1QC  N3   C4   aromatic  1.343  0.020  1.343
 1QC  N1   C6   aromatic  1.347  0.020  1.347
 1QC  C6   NAD  single    1.347  0.020  1.347
 1QC  C6   C5   aromatic  1.392  0.020  1.392
 1QC  C5   C4   aromatic  1.396  0.020  1.396
 1QC  C4   NAE  single    1.348  0.020  1.348
 1QC  CAC  H1   single    0.970  0.020  1.090
 1QC  CAC  H2   single    0.970  0.020  1.090
 1QC  CAC  H3   single    0.970  0.020  1.090
 1QC  NAT  H4   single    0.890  0.020  1.040
 1QC  CAM  H5   single    0.970  0.020  1.090
 1QC  CAM  H6   single    0.970  0.020  1.090
 1QC  CAN  H7   single    0.970  0.020  1.090
 1QC  CAN  H8   single    0.970  0.020  1.090
 1QC  CAK  H9   single    0.930  0.020  1.080
 1QC  CAB  H10  single    0.970  0.020  1.090
 1QC  CAB  H11  single    0.970  0.020  1.090
 1QC  CAB  H12  single    0.970  0.020  1.090
 1QC  CAI  H13  single    0.930  0.020  1.080
 1QC  CAH  H14  single    0.930  0.020  1.080
 1QC  CAO  H19  single    0.970  0.020  1.090
 1QC  CAO  H20  single    0.970  0.020  1.090
 1QC  CAL  H21  single    0.970  0.020  1.090
 1QC  CAL  H22  single    0.970  0.020  1.090
 1QC  CAA  H23  single    0.970  0.020  1.090
 1QC  CAA  H24  single    0.970  0.020  1.090
 1QC  CAA  H25  single    0.970  0.020  1.090
 1QC  CAP  H26  single    0.970  0.020  1.090
 1QC  CAP  H27  single    0.970  0.020  1.090
 1QC  NAD  H28  single    0.890  0.020  1.040
 1QC  NAD  H29  single    0.890  0.020  1.040
 1QC  C5   H30  single    0.930  0.020  1.080
 1QC  NAE  H31  single    0.890  0.020  1.040
 1QC  NAE  H32  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
 1QC  H3   CAC  H2   110.01  3.000
 1QC  H3   CAC  H1   109.65  3.000
 1QC  H2   CAC  H1   110.20  3.000
 1QC  H3   CAC  SBH  108.03  3.000
 1QC  H2   CAC  SBH  109.12  3.000
 1QC  H1   CAC  SBH  109.79  3.000
 1QC  NAT  SBH  OAG  106.29  3.000
 1QC  NAT  SBH  OAF  107.08  3.000
 1QC  OAG  SBH  OAF  119.57  3.000
 1QC  NAT  SBH  CAC  107.09  3.000
 1QC  OAG  SBH  CAC  108.19  3.000
 1QC  OAF  SBH  CAC  108.00  3.000
 1QC  H4   NAT  CAM  113.94  3.000
 1QC  H4   NAT  SBH  111.69  3.000
 1QC  CAM  NAT  SBH  119.38  3.000
 1QC  H6   CAM  H5   107.83  3.000
 1QC  H6   CAM  CAN  107.65  3.000
 1QC  H5   CAM  CAN  109.57  3.000
 1QC  H6   CAM  NAT  109.04  3.000
 1QC  H5   CAM  NAT  112.47  3.000
 1QC  CAN  CAM  NAT  110.13  3.000
 1QC  H8   CAN  H7   108.35  3.000
 1QC  H8   CAN  OAV  110.85  3.000
 1QC  H7   CAN  OAV  111.08  3.000
 1QC  H8   CAN  CAM  110.45  3.000
 1QC  H7   CAN  CAM  108.72  3.000
 1QC  OAV  CAN  CAM  107.39  3.000
 1QC  CBD  OAV  CAN  118.95  3.000
 1QC  CBC  CBD  CAK  119.96  3.000
 1QC  CBC  CBD  OAV  115.23  3.000
 1QC  CAK  CBD  OAV  124.81  3.000
 1QC  H9   CAK  CBA  118.55  3.000
 1QC  H9   CAK  CBD  120.77  3.000
 1QC  CBA  CAK  CBD  120.67  3.000
 1QC  CAI  CBC  OAU  125.27  3.000
 1QC  CAI  CBC  CBD  119.07  3.000
 1QC  OAU  CBC  CBD  115.66  3.000
 1QC  CAB  OAU  CBC  118.25  3.000
 1QC  H12  CAB  H11  108.91  3.000
 1QC  H12  CAB  H10  108.83  3.000
 1QC  H11  CAB  H10  108.91  3.000
 1QC  H12  CAB  OAU  106.42  3.000
 1QC  H11  CAB  OAU  111.81  3.000
 1QC  H10  CAB  OAU  111.86  3.000
 1QC  H13  CAI  CAH  118.55  3.000
 1QC  H13  CAI  CBC  120.84  3.000
 1QC  CAH  CAI  CBC  120.61  3.000
 1QC  H14  CAH  CBA  121.15  3.000
 1QC  H14  CAH  CAI  118.28  3.000
 1QC  CBA  CAH  CAI  120.56  3.000
 1QC  CBG  CBA  CAH  121.91  3.000
 1QC  CBG  CBA  CAK  118.97  3.000
 1QC  CAH  CBA  CAK  119.12  3.000
 1QC  SAX  CBG  NAS  113.39  3.000
 1QC  SAX  CBG  CBA  122.13  3.000
 1QC  NAS  CBG  CBA  124.47  3.000
 1QC  CBE  NAS  CBG  112.07  3.000
 1QC  CBF  SAX  CBG   90.05  3.000
 1QC  CBE  CBF  CAO  129.46  3.000
 1QC  CBE  CBF  SAX  108.74  3.000
 1QC  CAO  CBF  SAX  121.71  3.000
 1QC  H20  CAO  H19  105.97  3.000
 1QC  H20  CAO  CAL  109.36  3.000
 1QC  H19  CAO  CAL  109.53  3.000
 1QC  H20  CAO  CBF  108.69  3.000
 1QC  H19  CAO  CBF  110.11  3.000
 1QC  CAL  CAO  CBF  112.93  3.000
 1QC  H22  CAL  H21  106.52  3.000
 1QC  H22  CAL  CAA  109.93  3.000
 1QC  H21  CAL  CAA  110.17  3.000
 1QC  H22  CAL  CAO  109.30  3.000
 1QC  H21  CAL  CAO  108.88  3.000
 1QC  CAA  CAL  CAO  111.88  3.000
 1QC  H25  CAA  H24  107.68  3.000
 1QC  H25  CAA  H23  107.73  3.000
 1QC  H24  CAA  H23  107.63  3.000
 1QC  H25  CAA  CAL  111.29  3.000
 1QC  H24  CAA  CAL  111.13  3.000
 1QC  H23  CAA  CAL  111.21  3.000
 1QC  CAP  CBE  CBF  124.98  3.000
 1QC  CAP  CBE  NAS  119.24  3.000
 1QC  CBF  CBE  NAS  115.74  3.000
 1QC  H27  CAP  H26  108.45  3.000
 1QC  H27  CAP  SAW  109.35  3.000
 1QC  H26  CAP  SAW  109.08  3.000
 1QC  H27  CAP  CBE  110.64  3.000
 1QC  H26  CAP  CBE  111.79  3.000
 1QC  SAW  CAP  CBE  107.50  3.000
 1QC  C2   SAW  CAP  102.70  3.000
 1QC  N1   C2   N3   128.64  3.000
 1QC  N1   C2   SAW  118.58  3.000
 1QC  N3   C2   SAW  112.78  3.000
 1QC  C4   N3   C2   115.67  3.000
 1QC  C6   N1   C2   115.76  3.000
 1QC  C5   C6   NAD  122.18  3.000
 1QC  C5   C6   N1   121.48  3.000
 1QC  NAD  C6   N1   116.32  3.000
 1QC  H29  NAD  H28  116.43  3.000
 1QC  H29  NAD  C6   119.76  3.000
 1QC  H28  NAD  C6   118.24  3.000
 1QC  H30  C5   C4   121.49  3.000
 1QC  H30  C5   C6   121.61  3.000
 1QC  C4   C5   C6   116.90  3.000
 1QC  NAE  C4   C5   121.85  3.000
 1QC  NAE  C4   N3   116.60  3.000
 1QC  C5   C4   N3   121.53  3.000
 1QC  H32  NAE  H31  116.41  3.000
 1QC  H32  NAE  C4   119.65  3.000
 1QC  H31  NAE  C4   118.31  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
 1QC  CONST_01  CAH  CBA  CAK  CBD     0.00   0.0  0
 1QC  CONST_02  CBG  CBA  CAK  CBD   180.00   0.0  0
 1QC  CONST_03  CAH  CAI  CBC  CBD     0.00   0.0  0
 1QC  CONST_04  CAI  CBC  CBD  CAK     0.00   0.0  0
 1QC  CONST_05  CAI  CAH  CBA  CAK     0.00   0.0  0
 1QC  CONST_06  NAS  CBG  CBA  CAK     0.00   0.0  0
 1QC  CONST_08  CBA  CAK  CBD  CBC     0.00   0.0  0
 1QC  CONST_09  CBA  CAH  CAI  CBC     0.00   0.0  0
 1QC  CONST_10  CBG  CBA  CAH  CAI   180.00   0.0  0
 1QC  CONST_13  CBE  NAS  CBG  CBA   180.00   0.0  0
 1QC  CONST_14  CBF  SAX  CBG  CBA   180.00   0.0  0
 1QC  CONST_15  CBF  CBE  NAS  CBG     0.00   0.0  0
 1QC  CONST_16  CBE  CBF  SAX  CBG     0.00   0.0  0
 1QC  CONST_17  CBF  SAX  CBG  NAS     0.00   0.0  0
 1QC  CONST_18  SAX  CBF  CBE  NAS     0.00   0.0  0
 1QC  CONST_19  CBE  NAS  CBG  SAX     0.00   0.0  0
 1QC  CONST_20  C5   C4   N3   C2      0.00   0.0  0
 1QC  CONST_21  C5   C6   N1   C2      0.00   0.0  0
 1QC  CONST_22  C6   N1   C2   N3      0.00   0.0  0
 1QC  CONST_23  C6   C5   C4   N3      0.00   0.0  0
 1QC  CONST_24  C4   N3   C2   N1      0.00   0.0  0
 1QC  CONST_25  C4   C5   C6   N1      0.00   0.0  0
 1QC  CONST_26  CBA  CAK  CBD  OAV   180.00   0.0  0
 1QC  CONST_27  CAI  CBC  CBD  OAV   180.00   0.0  0
 1QC  CONST_28  OAU  CBC  CBD  CAK   180.00   0.0  0
 1QC  CONST_29  CAH  CAI  CBC  OAU   180.00   0.0  0
 1QC  CONST_30  CAP  CBE  NAS  CBG   180.00   0.0  0
 1QC  CONST_31  CAO  CBF  SAX  CBG   180.00   0.0  0
 1QC  CONST_32  CAO  CBF  CBE  NAS   180.00   0.0  0
 1QC  CONST_33  CAP  CBE  CBF  SAX   180.00   0.0  0
 1QC  CONST_34  C4   N3   C2   SAW   180.00   0.0  0
 1QC  CONST_35  C6   N1   C2   SAW   180.00   0.0  0
 1QC  CONST_36  NAE  C4   N3   C2    180.00   0.0  0
 1QC  CONST_37  NAD  C6   N1   C2    180.00   0.0  0
 1QC  CONST_38  NAE  C4   C5   C6    180.00   0.0  0
 1QC  CONST_39  C4   C5   C6   NAD   180.00   0.0  0
 1QC  CONST_40  H13  CAI  CBC  CBD   180.00   0.0  0
 1QC  CONST_41  H14  CAH  CBA  CAK   180.00   0.0  0
 1QC  CONST_42  H9   CAK  CBD  CBC   180.00   0.0  0
 1QC  CONST_43  H30  C5   C4   N3    180.00   0.0  0
 1QC  CONST_44  H31  NAE  C4   N3      0.00   0.0  0
 1QC  CONST_45  H32  NAE  C4   N3    180.00   0.0  0
 1QC  CONST_46  H28  NAD  C6   N1      0.00   0.0  0
 1QC  CONST_47  H29  NAD  C6   N1    180.00   0.0  0
 1QC  Var_01    CAK  CBD  OAV  CAN    -3.14  30.0  2
 1QC  Var_02    CAI  CBC  OAU  CAB     0.85  30.0  1
 1QC  Var_03    SAW  CAP  CBE  NAS    85.99  30.0  2
 1QC  Var_04    CAL  CAO  CBF  SAX   -75.88  30.0  2
 1QC  Var_05    N3   C2   SAW  CAP   179.13  30.0  2
 1QC  Var_06    CAA  CAL  CAO  CBF  -177.96  30.0  3
 1QC  Var_07    H7   CAN  OAV  CBD    61.98  30.0  1
 1QC  Var_08    H10  CAB  OAU  CBC   -61.65  30.0  3
 1QC  Var_09    CAM  NAT  SBH  CAC    66.55  30.0  3
 1QC  Var_10    CAN  CAM  NAT  SBH   165.24  30.0  3
 1QC  Var_11    OAV  CAN  CAM  NAT    62.69  30.0  3
 1QC  Var_12    H1   CAC  SBH  OAF    54.80  30.0  3
 1QC  Var_13    H23  CAA  CAL  CAO   -58.85  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
 1QC  plan-1  CBA  0.020
 1QC  plan-1  CBG  0.020
 1QC  plan-1  NAS  0.020
 1QC  plan-1  SAX  0.020
 1QC  plan-1  CBF  0.020
 1QC  plan-1  CAO  0.020
 1QC  plan-1  CBE  0.020
 1QC  plan-1  CAP  0.020
 1QC  plan-2  OAV  0.020
 1QC  plan-2  CBD  0.020
 1QC  plan-2  CAK  0.020
 1QC  plan-2  CBC  0.020
 1QC  plan-2  OAU  0.020
 1QC  plan-2  CAI  0.020
 1QC  plan-2  CAH  0.020
 1QC  plan-2  CBA  0.020
 1QC  plan-2  CBG  0.020
 1QC  plan-2  H9   0.020
 1QC  plan-2  H13  0.020
 1QC  plan-2  H14  0.020
 1QC  plan-3  SAW  0.020
 1QC  plan-3  C2   0.020
 1QC  plan-3  N3   0.020
 1QC  plan-3  N1   0.020
 1QC  plan-3  C6   0.020
 1QC  plan-3  NAD  0.020
 1QC  plan-3  C5   0.020
 1QC  plan-3  C4   0.020
 1QC  plan-3  NAE  0.020
 1QC  plan-3  H30  0.020
 1QC  plan-4  C6   0.020
 1QC  plan-4  NAD  0.020
 1QC  plan-4  H28  0.020
 1QC  plan-4  H29  0.020
 1QC  plan-5  C4   0.020
 1QC  plan-5  NAE  0.020
 1QC  plan-5  H31  0.020
 1QC  plan-5  H32  0.020

