# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 23:44:43 2021
#   Inital geometry file: a 149 line input string
#   Ligand name: 2-(pyridin-3-yl)-N-(5-{4-[(5-{[(pyridin-3-yl)acetyl]amino}-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl}-1,3,4-thiadiazol-2-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Cc1cccnc1)Nc2sc(NC3CCN(CC3)c4sc(NC(=O)Cc5cccnc5)nn4)nn2
#
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
 QAJ  QAJ  2-(pyridin-3-yl)-N-(5-{4-[(5-{[(pyridin-3-yl)acetyl]amino}-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl}-1,3,4-thiadiazol-2-yl)acetamide  ligand  61  37  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QAJ
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
 QAJ  N1   N  NT    0  -0.461  19.0188  22.9732  -2.6863
 QAJ  N3   N  N     0  -0.332  23.5403  24.7548  -0.0584
 QAJ  C4   C  CH2   0  -0.455  21.3616  23.1681  -3.3915
 QAJ  C5   C  CH1   0  -0.072  21.7011  23.8541  -2.0708
 QAJ  C6   C  CR5   0   0.325  23.5675  25.2174  -1.2695
 QAJ  C7   C  CR5   0   0.320  25.1668  26.2342   0.1470
 QAJ  C8   C  C     0   0.580  26.9266  27.8899   0.1805
 QAJ  C10  C  CR6   0   0.050  28.5665  29.7425   0.4876
 QAJ  C13  C  CR16  0  -0.068  29.6865  31.9448  -0.6600
 QAJ  C15  C  CR5   0   0.336  18.2120  23.6153  -3.5653
 QAJ  C17  C  C     0   0.580  14.8990  26.6019  -4.4133
 QAJ  C20  C  CR16  0  -0.180  12.6117  28.7075  -3.3851
 QAJ  C21  C  CR16  0  -0.321  12.3526  29.9275  -2.7822
 QAJ  C22  C  CR16  0  -0.069  12.9802  31.0594  -3.2813
 QAJ  C1   C  CH2   0  -0.434  20.4708  24.5404  -1.4718
 QAJ  C11  C  CR16  0  -0.177  27.9689  30.9816   0.6808
 QAJ  C12  C  CR16  0  -0.320  28.5366  32.1036   0.0995
 QAJ  C14  C  CR16  0  -0.095  29.7172  29.7017  -0.2908
 QAJ  C16  C  CR5   0   0.324  16.5839  24.8949  -4.7172
 QAJ  C18  C  CH2   0  -0.697  13.8237  27.3700  -5.1491
 QAJ  C19  C  CR6   0   0.044  13.4847  28.6576  -4.4645
 QAJ  C2   C  CH2   0  -0.366  19.3022  23.5642  -1.3884
 QAJ  C23  C  CR16  0  -0.087  14.0549  29.8550  -4.8822
 QAJ  C3   C  CH2   0  -0.344  20.1601  22.2450  -3.2244
 QAJ  C9   C  CH2   0  -0.703  27.9881  28.4928   1.0724
 QAJ  N10  N  N     0  -0.401  13.8151  31.0294  -4.3131
 QAJ  N2   N  NH1   0  -0.668  22.8025  24.7741  -2.2868
 QAJ  N4   N  N     0  -0.290  24.4677  25.3400   0.7456
 QAJ  N5   N  NH1   0  -0.702  26.1514  26.9505   0.7846
 QAJ  N6   N  N     0  -0.401  30.2703  30.7682  -0.8535
 QAJ  N7   N  N     0  -0.338  18.1720  23.3703  -4.8392
 QAJ  N8   N  N     0  -0.285  17.2309  24.0989  -5.4890
 QAJ  N9   N  NH1   0  -0.703  15.5939  25.7255  -5.1848
 QAJ  O1   O  O     0  -0.443  26.7740  28.1871  -0.9877
 QAJ  O2   O  O     0  -0.444  15.1237  26.7221  -3.2249
 QAJ  S1   S  S2    0   0.170  24.7667  26.4662  -1.5280
 QAJ  S2   S  S2    0   0.158  17.0663  24.8384  -3.0504
 QAJ  H1   H  HCH2  0   0.260  22.2197  22.5919  -3.7428
 QAJ  H2   H  HCH2  0   0.238  21.1412  23.9188  -4.1581
 QAJ  H3   H  HCH1  0   0.253  22.0491  23.0904  -1.3688
 QAJ  H4   H  HCR6  0   0.265  30.1559  32.8031  -1.1276
 QAJ  H5   H  HCR6  0   0.271  12.1305  27.8061  -3.0256
 QAJ  H6   H  HCR6  0   0.273  11.6769  30.0036  -1.9417
 QAJ  H7   H  HCR6  0   0.265  12.7981  32.0289  -2.8315
 QAJ  H8   H  HCH2  0   0.257  20.7017  24.9200  -0.4748
 QAJ  H9   H  HCH2  0   0.232  20.1901  25.3990  -2.0905
 QAJ  H10  H  HCR6  0   0.272  27.0722  31.0695   1.2825
 QAJ  H11  H  HCR6  0   0.273  28.1006  33.0842   0.2314
 QAJ  H12  H  HCR6  0   0.260  30.2170  28.7524  -0.4600
 QAJ  H13  H  HCH2  0   0.322  12.9445  26.7197  -5.1977
 QAJ  H14  H  HCH2  0   0.299  14.1296  27.5465  -6.1823
 QAJ  H15  H  HCH2  0   0.269  19.5384  22.7483  -0.7009
 QAJ  H16  H  HCH2  0   0.274  18.4118  24.0473  -0.9836
 QAJ  H17  H  HCR6  0   0.260  14.7391  29.8585  -5.7256
 QAJ  H18  H  HCH2  0   0.276  19.8865  21.7822  -4.1689
 QAJ  H19  H  HCH2  0   0.259  20.3973  21.4413  -2.5230
 QAJ  H20  H  HCH2  0   0.307  27.5707  28.6816   2.0644
 QAJ  H21  H  HCH2  0   0.320  28.7661  27.7351   1.2104
 QAJ  H22  H  HNH1  0   0.400  22.7361  25.3632  -3.1025
 QAJ  H23  H  HNH1  0   0.432  26.2977  26.7278   1.7596
 QAJ  H24  H  HNH1  0   0.432  15.3942  25.6558  -6.1729

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
 QAJ  N8   C16  aromatic  1.284  0.020  1.284
 QAJ  N8   N7   aromatic  1.356  0.020  1.356
 QAJ  N9   C16  single    1.374  0.020  1.374
 QAJ  N9   C17  single    1.359  0.020  1.359
 QAJ  C18  C19  single    1.497  0.020  1.497
 QAJ  C18  C17  single    1.512  0.020  1.512
 QAJ  C23  N10  aromatic  1.327  0.020  1.327
 QAJ  C23  C19  aromatic  1.390  0.020  1.390
 QAJ  C16  S2   aromatic  1.736  0.020  1.736
 QAJ  N7   C15  aromatic  1.298  0.020  1.298
 QAJ  N10  C22  aromatic  1.328  0.020  1.328
 QAJ  C19  C20  aromatic  1.389  0.020  1.389
 QAJ  C17  O2   double    1.215  0.020  1.215
 QAJ  C22  C21  aromatic  1.387  0.020  1.387
 QAJ  C20  C21  aromatic  1.385  0.020  1.385
 QAJ  C4   C3   single    1.524  0.020  1.524
 QAJ  C4   C5   single    1.526  0.020  1.526
 QAJ  C15  S2   aromatic  1.753  0.020  1.753
 QAJ  C15  N1   single    1.355  0.020  1.355
 QAJ  N2   C5   single    1.451  0.020  1.451
 QAJ  N2   C6   single    1.348  0.020  1.348
 QAJ  C3   N1   single    1.457  0.020  1.457
 QAJ  C5   C1   single    1.531  0.020  1.531
 QAJ  C1   C2   single    1.525  0.020  1.525
 QAJ  N1   C2   single    1.454  0.020  1.454
 QAJ  S1   C6   aromatic  1.751  0.020  1.751
 QAJ  S1   C7   aromatic  1.738  0.020  1.738
 QAJ  C6   N3   aromatic  1.297  0.020  1.297
 QAJ  O1   C8   double    1.215  0.020  1.215
 QAJ  N6   C14  aromatic  1.327  0.020  1.327
 QAJ  N6   C13  aromatic  1.328  0.020  1.328
 QAJ  C14  C10  aromatic  1.390  0.020  1.390
 QAJ  N3   N4   aromatic  1.360  0.020  1.360
 QAJ  C8   N5   single    1.360  0.020  1.360
 QAJ  C8   C9   single    1.512  0.020  1.512
 QAJ  C7   N5   single    1.374  0.020  1.374
 QAJ  C7   N4   aromatic  1.283  0.020  1.283
 QAJ  C13  C12  aromatic  1.387  0.020  1.387
 QAJ  C10  C9   single    1.496  0.020  1.496
 QAJ  C10  C11  aromatic  1.389  0.020  1.389
 QAJ  C12  C11  aromatic  1.385  0.020  1.385
 QAJ  C4   H1   single    0.970  0.020  1.090
 QAJ  C4   H2   single    0.970  0.020  1.090
 QAJ  C5   H3   single    0.970  0.020  1.090
 QAJ  C13  H4   single    0.930  0.020  1.080
 QAJ  C20  H5   single    0.930  0.020  1.080
 QAJ  C21  H6   single    0.930  0.020  1.080
 QAJ  C22  H7   single    0.930  0.020  1.080
 QAJ  C1   H8   single    0.970  0.020  1.090
 QAJ  C1   H9   single    0.970  0.020  1.090
 QAJ  C11  H10  single    0.930  0.020  1.080
 QAJ  C12  H11  single    0.930  0.020  1.080
 QAJ  C14  H12  single    0.930  0.020  1.080
 QAJ  C18  H13  single    0.970  0.020  1.090
 QAJ  C18  H14  single    0.970  0.020  1.090
 QAJ  C2   H15  single    0.970  0.020  1.090
 QAJ  C2   H16  single    0.970  0.020  1.090
 QAJ  C23  H17  single    0.930  0.020  1.080
 QAJ  C3   H18  single    0.970  0.020  1.090
 QAJ  C3   H19  single    0.970  0.020  1.090
 QAJ  C9   H20  single    0.970  0.020  1.090
 QAJ  C9   H21  single    0.970  0.020  1.090
 QAJ  N2   H22  single    0.890  0.020  1.040
 QAJ  N5   H23  single    0.860  0.020  1.020
 QAJ  N9   H24  single    0.860  0.020  1.020

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
 QAJ  C3   N1   C2   112.34  3.000
 QAJ  C2   N1   C15  120.17  3.000
 QAJ  C3   N1   C15  117.63  3.000
 QAJ  N4   N3   C6   112.61  3.000
 QAJ  H2   C4   H1   107.14  3.000
 QAJ  H2   C4   C3   109.46  3.000
 QAJ  H1   C4   C3   109.59  3.000
 QAJ  H2   C4   C5   110.02  3.000
 QAJ  H1   C4   C5   109.92  3.000
 QAJ  C3   C4   C5   110.64  3.000
 QAJ  H3   C5   N2   107.25  3.000
 QAJ  H3   C5   C1   108.51  3.000
 QAJ  N2   C5   C1   112.58  3.000
 QAJ  H3   C5   C4   108.19  3.000
 QAJ  C1   C5   C4   111.18  3.000
 QAJ  N2   C5   C4   108.96  3.000
 QAJ  S1   C6   N2   120.80  3.000
 QAJ  S1   C6   N3   114.00  3.000
 QAJ  N2   C6   N3   125.14  3.000
 QAJ  S1   C7   N5   122.86  3.000
 QAJ  N5   C7   N4   122.48  3.000
 QAJ  S1   C7   N4   114.66  3.000
 QAJ  O1   C8   N5   121.64  3.000
 QAJ  N5   C8   C9   114.44  3.000
 QAJ  O1   C8   C9   123.91  3.000
 QAJ  C9   C10  C14  120.97  3.000
 QAJ  C9   C10  C11  121.63  3.000
 QAJ  C14  C10  C11  117.40  3.000
 QAJ  H4   C13  N6   116.63  3.000
 QAJ  H4   C13  C12  120.29  3.000
 QAJ  N6   C13  C12  123.08  3.000
 QAJ  S2   C15  N7   113.57  3.000
 QAJ  S2   C15  N1   121.95  3.000
 QAJ  N7   C15  N1   124.45  3.000
 QAJ  O2   C17  N9   121.63  3.000
 QAJ  O2   C17  C18  123.84  3.000
 QAJ  N9   C17  C18  114.51  3.000
 QAJ  H5   C20  C19  120.48  3.000
 QAJ  H5   C20  C21  120.36  3.000
 QAJ  C19  C20  C21  119.16  3.000
 QAJ  H6   C21  C22  120.34  3.000
 QAJ  H6   C21  C20  121.14  3.000
 QAJ  C22  C21  C20  118.52  3.000
 QAJ  H7   C22  N10  116.63  3.000
 QAJ  H7   C22  C21  120.29  3.000
 QAJ  N10  C22  C21  123.08  3.000
 QAJ  H9   C1   H8   107.32  3.000
 QAJ  H9   C1   C2   109.66  3.000
 QAJ  H8   C1   C2   109.56  3.000
 QAJ  H9   C1   C5   109.66  3.000
 QAJ  H8   C1   C5   110.08  3.000
 QAJ  C2   C1   C5   110.50  3.000
 QAJ  H10  C11  C12  120.43  3.000
 QAJ  H10  C11  C10  120.37  3.000
 QAJ  C12  C11  C10  119.19  3.000
 QAJ  H11  C12  C11  121.20  3.000
 QAJ  H11  C12  C13  120.33  3.000
 QAJ  C11  C12  C13  118.47  3.000
 QAJ  H12  C14  N6   116.41  3.000
 QAJ  H12  C14  C10  119.59  3.000
 QAJ  N6   C14  C10  124.00  3.000
 QAJ  S2   C16  N9   123.13  3.000
 QAJ  S2   C16  N8   114.65  3.000
 QAJ  N9   C16  N8   122.23  3.000
 QAJ  H14  C18  H13  106.20  3.000
 QAJ  H14  C18  C19  110.92  3.000
 QAJ  H13  C18  C19  110.45  3.000
 QAJ  H14  C18  C17  110.08  3.000
 QAJ  H13  C18  C17  106.92  3.000
 QAJ  C19  C18  C17  112.04  3.000
 QAJ  C23  C19  C18  120.70  3.000
 QAJ  C23  C19  C20  117.40  3.000
 QAJ  C18  C19  C20  121.90  3.000
 QAJ  H16  C2   H15  105.88  3.000
 QAJ  H16  C2   C1   111.23  3.000
 QAJ  H15  C2   C1   110.29  3.000
 QAJ  H16  C2   N1   110.62  3.000
 QAJ  H15  C2   N1   107.47  3.000
 QAJ  C1   C2   N1   111.15  3.000
 QAJ  H17  C23  N10  116.36  3.000
 QAJ  H17  C23  C19  119.63  3.000
 QAJ  N10  C23  C19  124.01  3.000
 QAJ  H19  C3   H18  107.41  3.000
 QAJ  H19  C3   C4   110.16  3.000
 QAJ  H18  C3   C4   111.16  3.000
 QAJ  H19  C3   N1   107.49  3.000
 QAJ  H18  C3   N1   109.67  3.000
 QAJ  C4   C3   N1   110.81  3.000
 QAJ  H21  C9   H20  106.06  3.000
 QAJ  H21  C9   C10  110.64  3.000
 QAJ  H20  C9   C10  110.99  3.000
 QAJ  H21  C9   C8   107.30  3.000
 QAJ  H20  C9   C8   109.65  3.000
 QAJ  C10  C9   C8   111.96  3.000
 QAJ  C23  N10  C22  117.83  3.000
 QAJ  H22  N2   C6   117.11  3.000
 QAJ  H22  N2   C5   116.15  3.000
 QAJ  C6   N2   C5   121.80  3.000
 QAJ  C7   N4   N3   113.31  3.000
 QAJ  H23  N5   C8   119.89  3.000
 QAJ  H23  N5   C7   115.88  3.000
 QAJ  C8   N5   C7   124.22  3.000
 QAJ  C14  N6   C13  117.86  3.000
 QAJ  N8   N7   C15  112.98  3.000
 QAJ  N7   N8   C16  113.25  3.000
 QAJ  H24  N9   C16  115.68  3.000
 QAJ  H24  N9   C17  119.91  3.000
 QAJ  C16  N9   C17  124.41  3.000
 QAJ  C7   S1   C6    85.42  3.000
 QAJ  C16  S2   C15   85.54  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
 QAJ  CONST_01  C7   S1   C6   N3      0.00   0.0  0
 QAJ  CONST_02  S1   C7   N4   N3      0.00   0.0  0
 QAJ  CONST_03  N4   C7   S1   C6      0.00   0.0  0
 QAJ  CONST_04  C7   N4   N3   C6      0.00   0.0  0
 QAJ  CONST_05  C13  N6   C14  C10     0.00   0.0  0
 QAJ  CONST_06  C13  C12  C11  C10     0.00   0.0  0
 QAJ  CONST_07  C16  N8   N7   C15     0.00   0.0  0
 QAJ  CONST_08  N8   C16  S2   C15     0.00   0.0  0
 QAJ  CONST_09  N10  C23  C19  C20     0.00   0.0  0
 QAJ  CONST_10  N10  C22  C21  C20     0.00   0.0  0
 QAJ  CONST_11  C23  N10  C22  C21     0.00   0.0  0
 QAJ  CONST_12  C23  C19  C20  C21     0.00   0.0  0
 QAJ  CONST_13  C19  C23  N10  C22     0.00   0.0  0
 QAJ  CONST_14  C19  C20  C21  C22     0.00   0.0  0
 QAJ  CONST_15  N6   C14  C10  C11     0.00   0.0  0
 QAJ  CONST_16  N6   C13  C12  C11     0.00   0.0  0
 QAJ  CONST_17  C14  N6   C13  C12     0.00   0.0  0
 QAJ  CONST_18  C14  C10  C11  C12     0.00   0.0  0
 QAJ  CONST_19  N7   C15  S2   C16     0.00   0.0  0
 QAJ  CONST_20  S1   C6   N3   N4      0.00   0.0  0
 QAJ  CONST_21  S2   C16  N8   N7      0.00   0.0  0
 QAJ  CONST_22  S2   C15  N7   N8      0.00   0.0  0
 QAJ  CONST_23  N8   N7   C15  N1    180.00   0.0  0
 QAJ  CONST_24  C16  S2   C15  N1    180.00   0.0  0
 QAJ  CONST_25  N5   C7   N4   N3    180.00   0.0  0
 QAJ  CONST_26  N5   C7   S1   C6    180.00   0.0  0
 QAJ  CONST_27  N2   C6   S1   C7    180.00   0.0  0
 QAJ  CONST_28  N9   C16  S2   C15   180.00   0.0  0
 QAJ  CONST_29  C18  C19  C20  C21   180.00   0.0  0
 QAJ  CONST_30  C9   C10  C11  C12   180.00   0.0  0
 QAJ  CONST_31  N10  C23  C19  C18   180.00   0.0  0
 QAJ  CONST_32  N6   C14  C10  C9    180.00   0.0  0
 QAJ  CONST_33  N4   N3   C6   N2    180.00   0.0  0
 QAJ  CONST_34  N9   C16  N8   N7    180.00   0.0  0
 QAJ  CONST_35  C5   N2   C6   N3      0.00   0.0  0
 QAJ  CONST_36  S1   C6   N2   C5    180.00   0.0  0
 QAJ  CONST_37  H11  C12  C11  C10   180.00   0.0  0
 QAJ  CONST_38  H12  C14  N6   C13   180.00   0.0  0
 QAJ  CONST_39  H10  C11  C12  C13   180.00   0.0  0
 QAJ  CONST_40  H17  C23  C19  C20   180.00   0.0  0
 QAJ  CONST_41  H7   C22  C21  C20   180.00   0.0  0
 QAJ  CONST_42  H5   C20  C21  C22   180.00   0.0  0
 QAJ  CONST_43  H4   C13  C12  C11   180.00   0.0  0
 QAJ  CONST_44  H6   C21  C20  C19   180.00   0.0  0
 QAJ  CONST_45  S1   C7   N5   C8      0.00   0.0  0
 QAJ  CONST_46  N4   C7   N5   C8    180.00   0.0  0
 QAJ  CONST_47  N8   C16  N9   C17   180.00   0.0  0
 QAJ  CONST_48  S2   C16  N9   C17     0.00   0.0  0
 QAJ  CONST_50  H23  N5   C7   N4      0.00   0.0  0
 QAJ  CONST_51  H24  N9   C16  N8      0.00   0.0  0
 QAJ  CONST_52  O1   C8   N5   C7      0.00   0.0  0
 QAJ  CONST_53  C9   C8   N5   C7    180.00   0.0  0
 QAJ  CONST_54  C18  C17  N9   C16   180.00   0.0  0
 QAJ  CONST_55  O2   C17  N9   C16     0.00   0.0  0
 QAJ  Var_01    C5   C4   C3   N1     55.52  30.0  1
 QAJ  Var_02    C5   C1   C2   N1    -54.99  30.0  1
 QAJ  Var_03    C15  N1   C3   C4     86.29  30.0  1
 QAJ  Var_04    C1   C2   N1   C15   -85.46  30.0  1
 QAJ  Var_05    N7   C15  N1   C2    161.13  30.0  1
 QAJ  Var_06    C14  C10  C9   C8    -93.38  30.0  2
 QAJ  Var_07    C23  C19  C18  C17    97.24  30.0  2
 QAJ  Var_08    O1   C8   C9   C10    15.93  30.0  2
 QAJ  Var_09    N9   C17  C18  C19  -156.68  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
 QAJ  chir_01  C5  C4  N2  C1  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
 QAJ  plan-1  N1   0.020
 QAJ  plan-1  C15  0.020
 QAJ  plan-1  C16  0.020
 QAJ  plan-1  N7   0.020
 QAJ  plan-1  N8   0.020
 QAJ  plan-1  N9   0.020
 QAJ  plan-1  S2   0.020
 QAJ  plan-2  C7   0.020
 QAJ  plan-2  C8   0.020
 QAJ  plan-2  C9   0.020
 QAJ  plan-2  N5   0.020
 QAJ  plan-2  O1   0.020
 QAJ  plan-2  H23  0.020
 QAJ  plan-3  N3   0.020
 QAJ  plan-3  C6   0.020
 QAJ  plan-3  C7   0.020
 QAJ  plan-3  N2   0.020
 QAJ  plan-3  N4   0.020
 QAJ  plan-3  N5   0.020
 QAJ  plan-3  S1   0.020
 QAJ  plan-4  C20  0.020
 QAJ  plan-4  C21  0.020
 QAJ  plan-4  C22  0.020
 QAJ  plan-4  C18  0.020
 QAJ  plan-4  C19  0.020
 QAJ  plan-4  C23  0.020
 QAJ  plan-4  N10  0.020
 QAJ  plan-4  H5   0.020
 QAJ  plan-4  H6   0.020
 QAJ  plan-4  H7   0.020
 QAJ  plan-4  H17  0.020
 QAJ  plan-5  C10  0.020
 QAJ  plan-5  C13  0.020
 QAJ  plan-5  C11  0.020
 QAJ  plan-5  C12  0.020
 QAJ  plan-5  C14  0.020
 QAJ  plan-5  C9   0.020
 QAJ  plan-5  N6   0.020
 QAJ  plan-5  H4   0.020
 QAJ  plan-5  H10  0.020
 QAJ  plan-5  H11  0.020
 QAJ  plan-5  H12  0.020
 QAJ  plan-6  C17  0.020
 QAJ  plan-6  C16  0.020
 QAJ  plan-6  C18  0.020
 QAJ  plan-6  N9   0.020
 QAJ  plan-6  O2   0.020
 QAJ  plan-6  H24  0.020
 QAJ  plan-7  C5   0.020
 QAJ  plan-7  C6   0.020
 QAJ  plan-7  N2   0.020
 QAJ  plan-7  H22  0.020

