# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 10:21:57 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: (2R)-2-{[(2S)-2-(4-cyanophenyl)propyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CN[C@@H](C(=O)Nc1ccc(cn1)c2cnn(C)c2)c3ccccc3)c4ccc(cc4)C#N
#
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
 QS1  QS1  (2R)-2-{[(2S)-2-(4-cyanophenyl)propyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide  ligand  60  34  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QS1
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
 QS1  C4   C  CR16  0  -0.310   -6.3771   0.2147   1.0981
 QS1  C14  C  CR16  0  -0.242   -1.1991  -3.1921   1.7975
 QS1  C5   C  CR16  0  -0.221   -7.6457  -0.1408   0.6748
 QS1  C6   C  CR6   0  -0.016   -8.1403   0.3804  -0.5198
 QS1  C11  C  CH1   0  -0.261   -0.8672   0.0002  -0.2279
 QS1  C7   C  CSP   0   0.053   -9.4474   0.0238  -0.9659
 QS1  C8   C  CR16  0  -0.222   -7.3609   1.2529  -1.2795
 QS1  C9   C  CR16  0  -0.301   -6.0961   1.5975  -0.8396
 QS1  C10  C  CH2   0  -0.232   -3.1811   0.6322  -0.0146
 QS1  C12  C  CR6   0   0.080   -1.0233  -1.4638   0.1262
 QS1  C13  C  CR16  0  -0.268   -1.0860  -1.8519   1.4629
 QS1  N1   N  NS    0  -0.255  -10.5034  -0.2637  -1.3275
 QS1  N2   N  NH1   0  -0.608   -1.8309   0.8083   0.4770
 QS1  C3   C  CR6   0   0.178   -5.5841   1.0861   0.3537
 QS1  C1   C  CH3   0  -0.674   -3.9253   2.9351   0.7720
 QS1  C2   C  CH1   0  -0.350   -4.1913   1.4310   0.8175
 QS1  C15  C  CR16  0  -0.261   -1.2550  -4.1609   0.8004
 QS1  C16  C  CR16  0  -0.243   -1.2025  -3.7799  -0.5317
 QS1  C17  C  CR16  0  -0.311   -1.0909  -2.4345  -0.8660
 QS1  C18  C  C     0   0.539    0.5477   0.4907   0.1206
 QS1  C19  C  CR6   0   0.514    2.9101  -0.1159  -0.3752
 QS1  N4   N  N     0  -0.415    3.4253   1.0144   0.0713
 QS1  C20  C  CR16  0  -0.133    4.7460   1.1334   0.1108
 QS1  C21  C  CR6   0   0.007    5.6421   0.1459  -0.2863
 QS1  C22  C  CR5   0  -0.138    7.0847   0.3357  -0.2097
 QS1  C23  C  CR15  0   0.015    7.7881   1.3084   0.4786
 QS1  N5   N  NR5   0  -0.265    9.0912   1.0846   0.2541
 QS1  C24  C  CH3   0  -0.507   10.2102   1.8405   0.7637
 QS1  N6   N  N     0  -0.276    9.2984   0.0345  -0.5328
 QS1  C25  C  CR15  0  -0.103    8.0983  -0.4301  -0.8205
 QS1  C26  C  CR16  0  -0.212    5.0745  -1.0372  -0.7685
 QS1  C27  C  CR16  0  -0.385    3.7060  -1.1766  -0.8180
 QS1  O1   O  O     0  -0.430    0.7403   1.4745   0.7988
 QS1  H1   H  HCR6  0   0.267   -5.9977  -0.1920   2.0271
 QS1  H2   H  HCR6  0   0.257   -1.2455  -3.4840   2.8389
 QS1  H3   H  HCR6  0   0.280   -8.2496  -0.8161   1.2655
 QS1  H4   H  HCH1  0   0.270   -0.9576   0.0922  -1.3255
 QS1  H5   H  HCR6  0   0.279   -7.7443   1.6578  -2.2062
 QS1  H6   H  HCR6  0   0.263   -5.5056   2.2783  -1.4389
 QS1  H7   H  HCH2  0   0.204   -3.2836   0.9080  -1.0773
 QS1  H8   H  HCH2  0   0.239   -3.4391  -0.4281   0.0542
 QS1  H9   H  HCR6  0   0.255   -1.0549  -1.0986   2.2399
 QS1  H10  H  HNH1  0   0.362   -1.5593   1.7810   0.4100
 QS1  H12  H  HNH1  0   0.418    1.2222  -1.1065  -0.9180
 QS1  H13  H  HCH3  0   0.242   -2.9707   3.1805   1.2379
 QS1  H14  H  HCH3  0   0.226   -3.8992   3.3109  -0.2524
 QS1  H15  H  HCH3  0   0.246   -4.6965   3.4847   1.3118
 QS1  H16  H  HCH1  0   0.252   -4.0915   1.0947   1.8541
 QS1  H17  H  HCR6  0   0.258   -1.3447  -5.2070   1.0631
 QS1  H18  H  HCR6  0   0.260   -1.2554  -4.5256  -1.3140
 QS1  H19  H  HCR6  0   0.262   -1.0653  -2.1402  -1.9093
 QS1  H20  H  HCR6  0   0.257    5.1152   2.0862   0.4765
 QS1  H21  H  HCR5  0   0.293    7.4559   2.1204   1.1057
 QS1  H22  H  HCH3  0   0.262   10.8612   1.1992   1.3539
 QS1  H23  H  HCH3  0   0.262   10.7800   2.2722  -0.0566
 QS1  H24  H  HCH3  0   0.260    9.8367   2.6425   1.3933
 QS1  H25  H  HCR5  0   0.260    7.9909  -1.2920  -1.4622
 QS1  H26  H  HCR6  0   0.266    5.6997  -1.8578  -1.0965
 QS1  H27  H  HCR6  0   0.280    3.2602  -2.0921  -1.1845
 QS1  N3   N  NH1   0  -0.726    1.5279  -0.2734  -0.4367

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
 QS1  C1   C2   single    1.528  0.020  1.528
 QS1  C2   C3   single    1.508  0.020  1.508
 QS1  C2   C10  single    1.533  0.020  1.533
 QS1  C3   C4   aromatic  1.394  0.020  1.394
 QS1  C3   C9   aromatic  1.396  0.020  1.396
 QS1  C4   C5   aromatic  1.384  0.020  1.384
 QS1  C9   C8   aromatic  1.383  0.020  1.383
 QS1  C5   C6   aromatic  1.394  0.020  1.394
 QS1  C10  N2   single    1.448  0.020  1.448
 QS1  C8   C6   aromatic  1.395  0.020  1.395
 QS1  C6   C7   single    1.426  0.020  1.426
 QS1  C7   N1   triple    1.153  0.020  1.153
 QS1  N2   C11  single    1.442  0.020  1.442
 QS1  C11  C12  single    1.514  0.020  1.514
 QS1  C11  C18  single    1.538  0.020  1.538
 QS1  C13  C12  aromatic  1.393  0.020  1.393
 QS1  C13  C14  aromatic  1.386  0.020  1.386
 QS1  C12  C17  aromatic  1.390  0.020  1.390
 QS1  C17  C16  aromatic  1.391  0.020  1.391
 QS1  C14  C15  aromatic  1.391  0.020  1.391
 QS1  C16  C15  aromatic  1.387  0.020  1.387
 QS1  C18  O1   double    1.210  0.020  1.210
 QS1  C18  N3   single    1.362  0.020  1.362
 QS1  N3   C19  single    1.393  0.020  1.393
 QS1  C19  C27  aromatic  1.398  0.020  1.398
 QS1  C19  N4   aromatic  1.320  0.020  1.320
 QS1  C27  C26  aromatic  1.377  0.020  1.377
 QS1  N4   C20  aromatic  1.327  0.020  1.327
 QS1  C26  C21  aromatic  1.398  0.020  1.398
 QS1  C20  C21  aromatic  1.391  0.020  1.391
 QS1  C21  C22  single    1.457  0.020  1.457
 QS1  C22  C23  aromatic  1.384  0.020  1.384
 QS1  C22  C25  aromatic  1.410  0.020  1.410
 QS1  C23  N5   aromatic  1.341  0.020  1.341
 QS1  C25  N6   aromatic  1.319  0.020  1.319
 QS1  N5   N6   aromatic  1.328  0.020  1.328
 QS1  N5   C24  single    1.443  0.020  1.443
 QS1  C4   H1   single    0.930  0.020  1.080
 QS1  C14  H2   single    0.930  0.020  1.080
 QS1  C5   H3   single    0.930  0.020  1.080
 QS1  C11  H4   single    0.970  0.020  1.090
 QS1  C8   H5   single    0.930  0.020  1.080
 QS1  C9   H6   single    0.930  0.020  1.080
 QS1  C10  H7   single    0.970  0.020  1.090
 QS1  C10  H8   single    0.970  0.020  1.090
 QS1  C13  H9   single    0.930  0.020  1.080
 QS1  N2   H10  single    0.890  0.020  1.040
 QS1  N3   H12  single    0.860  0.020  1.020
 QS1  C1   H13  single    0.970  0.020  1.090
 QS1  C1   H14  single    0.970  0.020  1.090
 QS1  C1   H15  single    0.970  0.020  1.090
 QS1  C2   H16  single    0.970  0.020  1.090
 QS1  C15  H17  single    0.930  0.020  1.080
 QS1  C16  H18  single    0.930  0.020  1.080
 QS1  C17  H19  single    0.930  0.020  1.080
 QS1  C20  H20  single    0.930  0.020  1.080
 QS1  C23  H21  single    0.930  0.020  1.080
 QS1  C24  H22  single    0.970  0.020  1.090
 QS1  C24  H23  single    0.970  0.020  1.090
 QS1  C24  H24  single    0.970  0.020  1.090
 QS1  C25  H25  single    0.930  0.020  1.080
 QS1  C26  H26  single    0.930  0.020  1.080
 QS1  C27  H27  single    0.930  0.020  1.080

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
 QS1  H1   C4   C3   119.59  3.000
 QS1  H1   C4   C5   119.16  3.000
 QS1  C3   C4   C5   121.26  3.000
 QS1  H2   C14  C15  119.99  3.000
 QS1  H2   C14  C13  119.77  3.000
 QS1  C15  C14  C13  120.24  3.000
 QS1  H3   C5   C6   120.22  3.000
 QS1  H3   C5   C4   120.35  3.000
 QS1  C6   C5   C4   119.43  3.000
 QS1  C8   C6   C7   119.87  3.000
 QS1  C7   C6   C5   119.97  3.000
 QS1  C8   C6   C5   120.15  3.000
 QS1  H4   C11  C18  105.89  3.000
 QS1  H4   C11  N2   112.60  3.000
 QS1  C18  C11  N2   109.00  3.000
 QS1  H4   C11  C12  107.71  3.000
 QS1  C18  C11  C12  110.50  3.000
 QS1  N2   C11  C12  111.02  3.000
 QS1  N1   C7   C6   180.00  3.000
 QS1  H5   C8   C9   120.24  3.000
 QS1  H5   C8   C6   120.18  3.000
 QS1  C9   C8   C6   119.58  3.000
 QS1  H6   C9   C3   120.25  3.000
 QS1  H6   C9   C8   118.66  3.000
 QS1  C3   C9   C8   121.09  3.000
 QS1  H8   C10  H7   106.34  3.000
 QS1  H8   C10  C2   108.39  3.000
 QS1  H7   C10  C2   109.36  3.000
 QS1  H8   C10  N2   108.46  3.000
 QS1  H7   C10  N2   112.55  3.000
 QS1  C2   C10  N2   111.52  3.000
 QS1  C17  C12  C13  119.22  3.000
 QS1  C17  C12  C11  120.89  3.000
 QS1  C13  C12  C11  119.89  3.000
 QS1  H9   C13  C12  119.56  3.000
 QS1  H9   C13  C14  120.12  3.000
 QS1  C12  C13  C14  120.31  3.000
 QS1  H10  N2   C10  110.16  3.000
 QS1  H10  N2   C11  109.08  3.000
 QS1  C10  N2   C11  112.91  3.000
 QS1  C2   C3   C9   121.20  3.000
 QS1  C9   C3   C4   118.49  3.000
 QS1  C2   C3   C4   120.28  3.000
 QS1  H15  C1   H14  107.94  3.000
 QS1  H15  C1   H13  107.12  3.000
 QS1  H14  C1   H13  107.61  3.000
 QS1  H15  C1   C2   111.00  3.000
 QS1  H14  C1   C2   111.78  3.000
 QS1  H13  C1   C2   111.17  3.000
 QS1  H16  C2   C1   108.35  3.000
 QS1  H16  C2   C3   107.78  3.000
 QS1  C1   C2   C3   112.13  3.000
 QS1  H16  C2   C10  107.09  3.000
 QS1  C3   C2   C10  108.81  3.000
 QS1  C1   C2   C10  112.45  3.000
 QS1  H17  C15  C16  120.13  3.000
 QS1  H17  C15  C14  120.16  3.000
 QS1  C16  C15  C14  119.71  3.000
 QS1  H18  C16  C17  119.78  3.000
 QS1  H18  C16  C15  120.23  3.000
 QS1  C17  C16  C15  119.99  3.000
 QS1  H19  C17  C16  119.72  3.000
 QS1  H19  C17  C12  119.75  3.000
 QS1  C16  C17  C12  120.53  3.000
 QS1  O1   C18  N3   124.81  3.000
 QS1  N3   C18  C11  112.99  3.000
 QS1  O1   C18  C11  122.19  3.000
 QS1  C27  C19  N4   122.31  3.000
 QS1  N4   C19  N3   119.95  3.000
 QS1  C27  C19  N3   117.73  3.000
 QS1  C20  N4   C19  118.39  3.000
 QS1  H20  C20  C21  120.01  3.000
 QS1  H20  C20  N4   115.31  3.000
 QS1  C21  C20  N4   124.68  3.000
 QS1  C26  C21  C22  122.03  3.000
 QS1  C22  C21  C20  122.02  3.000
 QS1  C26  C21  C20  115.95  3.000
 QS1  C25  C22  C23  103.41  3.000
 QS1  C25  C22  C21  128.20  3.000
 QS1  C23  C22  C21  128.39  3.000
 QS1  H21  C23  N5   121.48  3.000
 QS1  H21  C23  C22  131.46  3.000
 QS1  N5   C23  C22  107.06  3.000
 QS1  N6   N5   C24  120.14  3.000
 QS1  C24  N5   C23  127.36  3.000
 QS1  N6   N5   C23  112.50  3.000
 QS1  H24  C24  H23  108.92  3.000
 QS1  H24  C24  H22  109.06  3.000
 QS1  H23  C24  H22  109.24  3.000
 QS1  H24  C24  N5   108.96  3.000
 QS1  H23  C24  N5   110.34  3.000
 QS1  H22  C24  N5   110.29  3.000
 QS1  C25  N6   N5   105.41  3.000
 QS1  H25  C25  N6   120.10  3.000
 QS1  H25  C25  C22  128.28  3.000
 QS1  N6   C25  C22  111.62  3.000
 QS1  H26  C26  C27  119.11  3.000
 QS1  H26  C26  C21  120.77  3.000
 QS1  C27  C26  C21  120.11  3.000
 QS1  H27  C27  C26  120.49  3.000
 QS1  H27  C27  C19  120.97  3.000
 QS1  C26  C27  C19  118.54  3.000
 QS1  H12  N3   C19  114.52  3.000
 QS1  H12  N3   C18  116.11  3.000
 QS1  C19  N3   C18  129.26  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
 QS1  CONST_01  C8   C9   C3   C4     0.00   0.0  0
 QS1  CONST_02  C8   C6   C5   C4     0.00   0.0  0
 QS1  CONST_03  C17  C12  C13  C14    0.00   0.0  0
 QS1  CONST_04  C17  C16  C15  C14    0.00   0.0  0
 QS1  CONST_05  C9   C3   C4   C5     0.00   0.0  0
 QS1  CONST_06  C9   C8   C6   C5     0.00   0.0  0
 QS1  CONST_07  C3   C4   C5   C6     0.00   0.0  0
 QS1  CONST_08  C3   C9   C8   C6     0.00   0.0  0
 QS1  CONST_09  C15  C14  C13  C12    0.00   0.0  0
 QS1  CONST_10  C15  C16  C17  C12    0.00   0.0  0
 QS1  CONST_11  C16  C17  C12  C13    0.00   0.0  0
 QS1  CONST_12  C16  C15  C14  C13    0.00   0.0  0
 QS1  CONST_13  C21  C26  C27  C19    0.00   0.0  0
 QS1  CONST_14  C21  C20  N4   C19    0.00   0.0  0
 QS1  CONST_15  C26  C27  C19  N4     0.00   0.0  0
 QS1  CONST_16  C26  C21  C20  N4     0.00   0.0  0
 QS1  CONST_17  C22  C21  C20  N4   180.00   0.0  0
 QS1  CONST_18  C27  C19  N4   C20    0.00   0.0  0
 QS1  CONST_19  C27  C26  C21  C20    0.00   0.0  0
 QS1  CONST_20  C23  C22  C21  C20    0.00   0.0  0
 QS1  CONST_21  C25  C22  C21  C20  180.00   0.0  0
 QS1  CONST_22  N5   C23  C22  C21  180.00   0.0  0
 QS1  CONST_23  N6   C25  C22  C21  180.00   0.0  0
 QS1  CONST_24  C27  C26  C21  C22  180.00   0.0  0
 QS1  CONST_25  N6   N5   C23  C22    0.00   0.0  0
 QS1  CONST_26  N5   N6   C25  C22    0.00   0.0  0
 QS1  CONST_27  C26  C21  C22  C23  180.00   0.0  0
 QS1  CONST_28  N6   C25  C22  C23    0.00   0.0  0
 QS1  CONST_29  C25  N6   N5   C23    0.00   0.0  0
 QS1  CONST_30  C25  C22  C23  N5     0.00   0.0  0
 QS1  CONST_31  C26  C21  C22  C25    0.00   0.0  0
 QS1  CONST_32  C7   C6   C5   C4   180.00   0.0  0
 QS1  CONST_33  C11  C12  C13  C14  180.00   0.0  0
 QS1  CONST_34  C2   C3   C4   C5   180.00   0.0  0
 QS1  CONST_35  C16  C17  C12  C11  180.00   0.0  0
 QS1  CONST_36  C9   C8   C6   C7   180.00   0.0  0
 QS1  CONST_37  C2   C3   C9   C8   180.00   0.0  0
 QS1  CONST_38  C26  C27  C19  N3   180.00   0.0  0
 QS1  CONST_39  C20  N4   C19  N3   180.00   0.0  0
 QS1  CONST_40  C24  N5   C23  C22  180.00   0.0  0
 QS1  CONST_41  C25  N6   N5   C24  180.00   0.0  0
 QS1  CONST_42  H6   C9   C3   C4   180.00   0.0  0
 QS1  CONST_43  H18  C16  C15  C14  180.00   0.0  0
 QS1  CONST_44  H5   C8   C6   C5   180.00   0.0  0
 QS1  CONST_45  H1   C4   C5   C6   180.00   0.0  0
 QS1  CONST_46  H3   C5   C6   C8   180.00   0.0  0
 QS1  CONST_47  H2   C14  C13  C12  180.00   0.0  0
 QS1  CONST_48  H19  C17  C12  C13  180.00   0.0  0
 QS1  CONST_49  H17  C15  C14  C13  180.00   0.0  0
 QS1  CONST_50  H9   C13  C14  C15  180.00   0.0  0
 QS1  CONST_51  H26  C26  C27  C19  180.00   0.0  0
 QS1  CONST_52  H20  C20  N4   C19  180.00   0.0  0
 QS1  CONST_53  H27  C27  C19  N4   180.00   0.0  0
 QS1  CONST_54  H21  C23  C22  C21    0.00   0.0  0
 QS1  CONST_55  H25  C25  C22  C21    0.00   0.0  0
 QS1  CONST_56  C27  C19  N3   C18  180.00   0.0  0
 QS1  CONST_57  N4   C19  N3   C18    0.00   0.0  0
 QS1  CONST_58  H12  N3   C19  N4   180.00   0.0  0
 QS1  CONST_59  C19  N3   C18  C11  180.00   0.0  0
 QS1  CONST_60  O1   C18  N3   C19    0.00   0.0  0
 QS1  Var_01    H22  C24  N5   C23  120.52  30.0  2
 QS1  Var_02    C2   C10  N2   C11  176.10  30.0  1

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
 QS1  chir_01  C11  N2   C12  C18  positiv
 QS1  chir_02  C2   C10  C3   C1   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
 QS1  plan-1  C21  0.020
 QS1  plan-1  C22  0.020
 QS1  plan-1  C23  0.020
 QS1  plan-1  N5   0.020
 QS1  plan-1  C24  0.020
 QS1  plan-1  N6   0.020
 QS1  plan-1  C25  0.020
 QS1  plan-1  H21  0.020
 QS1  plan-1  H25  0.020
 QS1  plan-2  C14  0.020
 QS1  plan-2  C11  0.020
 QS1  plan-2  C12  0.020
 QS1  plan-2  C13  0.020
 QS1  plan-2  C15  0.020
 QS1  plan-2  C16  0.020
 QS1  plan-2  C17  0.020
 QS1  plan-2  H2   0.020
 QS1  plan-2  H9   0.020
 QS1  plan-2  H17  0.020
 QS1  plan-2  H18  0.020
 QS1  plan-2  H19  0.020
 QS1  plan-3  C4   0.020
 QS1  plan-3  C5   0.020
 QS1  plan-3  C6   0.020
 QS1  plan-3  C7   0.020
 QS1  plan-3  C8   0.020
 QS1  plan-3  C9   0.020
 QS1  plan-3  N1   0.020
 QS1  plan-3  C3   0.020
 QS1  plan-3  C2   0.020
 QS1  plan-3  H1   0.020
 QS1  plan-3  H3   0.020
 QS1  plan-3  H5   0.020
 QS1  plan-3  H6   0.020
 QS1  plan-4  C19  0.020
 QS1  plan-4  N4   0.020
 QS1  plan-4  C20  0.020
 QS1  plan-4  C21  0.020
 QS1  plan-4  C22  0.020
 QS1  plan-4  C26  0.020
 QS1  plan-4  C27  0.020
 QS1  plan-4  H20  0.020
 QS1  plan-4  H26  0.020
 QS1  plan-4  H27  0.020
 QS1  plan-4  N3   0.020
 QS1  plan-5  C11  0.020
 QS1  plan-5  C18  0.020
 QS1  plan-5  C19  0.020
 QS1  plan-5  O1   0.020
 QS1  plan-5  H12  0.020
 QS1  plan-5  N3   0.020

