# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 17:09:43 2022
#   Inital geometry file: a 142 line input string
#   Ligand name: ~{N},1-dimethyl-5-[[4-[3-methyl-4-[[(3~{R})-pyrrolidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1nn(C)c2ccc(Nc3nccc(n3)n4cc(N[C@@H]5CCNC5)c(C)n4)cc12
#
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
 QF8  QF8  ~{N},1-dimethyl-5-[[4-[3-methyl-4-[[(3~{R})-pyrrolidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide  ligand  59  33  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QF8
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
 QF8  C1   C  CR5   0   0.247   4.9735   3.5218  13.4433
 QF8  C2   C  CR5   0   0.043   3.5907   3.3788  13.1049
 QF8  C3   C  CR15  0  -0.014   3.2773   2.0931  13.4513
 QF8  N6   N  NR5   0  -0.373  -2.7710  -1.0539  14.1976
 QF8  C7   C  CR6   0   0.593   3.5703  -1.6420  15.1216
 QF8  C8   C  CR6   0   0.362   1.1226  -2.0510  14.9811
 QF8  C9   C  CR16  0  -0.328   0.1389  -2.5767  15.8572
 QF8  C10  C  CR16  0  -0.293  -1.1997  -2.3251  15.6907
 QF8  C11  C  CR56  0   0.441  -1.5588  -1.5047  14.6179
 QF8  C12  C  CR56  0  -0.060  -0.6051  -0.9841  13.7313
 QF8  C13  C  CR16  0  -0.395   0.7555  -1.2686  13.9039
 QF8  C14  C  CR5   0   0.090  -1.3819  -0.2327  12.8065
 QF8  C16  C  C     0   0.518  -0.9074   0.5379  11.6406
 QF8  C19  C  CH2   0  -0.514   0.8345   5.2039  11.3840
 QF8  C20  C  CH2   0  -0.299   0.0885   6.0062  12.4802
 QF8  C21  C  CH2   0  -0.329   0.4998   3.8862  13.3171
 QF8  O    O  O     0  -0.489   0.2837   0.5637  11.3462
 QF8  N7   N  NH1   0  -0.638  -1.8504   1.1898  10.9488
 QF8  C17  C  CH3   0  -0.523  -1.5468   1.9742   9.7775
 QF8  N5   N  N     0  -0.259  -2.6596  -0.3014  13.1186
 QF8  N4   N  NH1   0  -0.763   2.4494  -2.3996  15.2556
 QF8  N2   N  N     0  -0.472   4.6943  -2.2053  15.5733
 QF8  C6   C  CR16  0  -0.022   5.7884  -1.4649  15.4704
 QF8  C5   C  CR16  0  -0.422   5.8114  -0.1881  14.9425
 QF8  N3   N  N     0  -0.505   3.4705  -0.4328  14.5855
 QF8  C4   C  CR6   0   0.584   4.5762   0.2857  14.5061
 QF8  N    N  NR5   0  -0.406   4.4277   1.5470  13.9643
 QF8  N1   N  N     0  -0.282   5.4483   2.4110  13.9481
 QF8  C    C  CH3   0  -0.742   5.8054   4.7406  13.2716
 QF8  N8   N  NH1   0  -0.684   2.7902   4.3735  12.5861
 QF8  C18  C  CR15  0  -0.119   1.4583   4.0207  12.1253
 QF8  N9   N  NR15  0  -0.578   0.1957   5.2473  13.7286
 QF8  H1   H  HCR5  0   0.299   2.3647   1.5273  13.3827
 QF8  H2   H  HCR6  0   0.274   0.4594  -3.1928  16.6887
 QF8  H3   H  HCR6  0   0.280  -1.9318  -2.7381  16.3716
 QF8  H4   H  HCR6  0   0.265   1.4872  -0.8874  13.2117
 QF8  H5   H  HCH3  0   0.275  -4.8048  -0.7321  14.2825
 QF8  H6   H  HCH3  0   0.260  -4.3121  -2.3890  14.6757
 QF8  H7   H  HCH3  0   0.261  -4.0513  -1.0820  15.8459
 QF8  H8   H  HCH2  0   0.246   1.5778   5.8001  10.8518
 QF8  H9   H  HCH2  0   0.254   0.1353   4.8319  10.6346
 QF8  H10  H  HCH2  0   0.233   0.4955   7.0084  12.6141
 QF8  H11  H  HCH2  0   0.221  -0.9621   6.1232  12.2047
 QF8  H12  H  HCH2  0   0.229  -0.4143   3.3842  12.9814
 QF8  H13  H  HCH2  0   0.245   0.8989   3.3083  14.1517
 QF8  H14  H  HNH1  0   0.407  -2.8087   1.1134  11.2490
 QF8  H15  H  HCH3  0   0.251  -2.4733   2.3921   9.3945
 QF8  H16  H  HCH3  0   0.246  -0.8701   2.7981  10.0088
 QF8  H17  H  HCH3  0   0.239  -1.0918   1.3701   8.9916
 QF8  H18  H  HNH1  0   0.406   2.5904  -3.2455  15.7869
 QF8  H19  H  HCR6  0   0.274   6.7071  -1.9138  15.8318
 QF8  H20  H  HCR6  0   0.281   6.7198   0.3877  14.8751
 QF8  H21  H  HCH3  0   0.258   6.8183   4.5743  13.6327
 QF8  H22  H  HCH3  0   0.251   5.8640   5.0366  12.2222
 QF8  H23  H  HCH3  0   0.252   5.3802   5.5837  13.8189
 QF8  H24  H  HNH1  0   0.376   3.2825   4.9903  11.9558
 QF8  H25  H  HCR5  0   0.234   1.4750   3.1117  11.5101
 QF8  H26  H  HNR5  0   0.343   0.9974   5.5941  14.2405
 QF8  C15  C  CH3   0  -0.529  -4.0569  -1.3355  14.7869

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
 QF8  C17  N7   single    1.442  0.020  1.442
 QF8  C19  C18  single    1.529  0.020  1.529
 QF8  C19  C20  single    1.550  0.020  1.550
 QF8  N7   C16  single    1.339  0.020  1.339
 QF8  N8   C18  single    1.453  0.020  1.453
 QF8  N8   C2   single    1.378  0.020  1.378
 QF8  C18  C21  single    1.535  0.020  1.535
 QF8  C    C1   single    1.486  0.020  1.486
 QF8  C16  O    double    1.227  0.020  1.227
 QF8  C16  C14  single    1.476  0.020  1.476
 QF8  C20  N9   single    1.465  0.020  1.465
 QF8  C2   C1   aromatic  1.431  0.020  1.431
 QF8  C2   C3   aromatic  1.368  0.020  1.368
 QF8  C1   N1   aromatic  1.309  0.020  1.309
 QF8  N5   C14  aromatic  1.317  0.020  1.317
 QF8  N5   N6   aromatic  1.320  0.020  1.320
 QF8  C14  C12  aromatic  1.422  0.020  1.422
 QF8  C3   N    aromatic  1.373  0.020  1.373
 QF8  C21  N9   single    1.454  0.020  1.454
 QF8  N1   N    aromatic  1.337  0.020  1.337
 QF8  N6   C15  single    1.442  0.020  1.442
 QF8  N6   C11  aromatic  1.360  0.020  1.360
 QF8  N    C4   single    1.381  0.020  1.381
 QF8  C12  C11  aromatic  1.402  0.020  1.402
 QF8  C12  C13  aromatic  1.401  0.020  1.401
 QF8  C11  C10  aromatic  1.398  0.020  1.398
 QF8  C13  C8   aromatic  1.381  0.020  1.381
 QF8  C4   N3   aromatic  1.321  0.020  1.321
 QF8  C4   C5   aromatic  1.393  0.020  1.393
 QF8  N3   C7   aromatic  1.326  0.020  1.326
 QF8  C10  C9   aromatic  1.372  0.020  1.372
 QF8  C8   C9   aromatic  1.418  0.020  1.418
 QF8  C8   N4   single    1.399  0.020  1.399
 QF8  C5   C6   aromatic  1.382  0.020  1.382
 QF8  C7   N4   single    1.359  0.020  1.359
 QF8  C7   N2   aromatic  1.336  0.020  1.336
 QF8  C6   N2   aromatic  1.325  0.020  1.325
 QF8  C3   H1   single    0.930  0.020  1.080
 QF8  C9   H2   single    0.930  0.020  1.080
 QF8  C10  H3   single    0.930  0.020  1.080
 QF8  C13  H4   single    0.930  0.020  1.080
 QF8  C15  H5   single    0.970  0.020  1.090
 QF8  C15  H6   single    0.970  0.020  1.090
 QF8  C15  H7   single    0.970  0.020  1.090
 QF8  C19  H8   single    0.970  0.020  1.090
 QF8  C19  H9   single    0.970  0.020  1.090
 QF8  C20  H10  single    0.970  0.020  1.090
 QF8  C20  H11  single    0.970  0.020  1.090
 QF8  C21  H12  single    0.970  0.020  1.090
 QF8  C21  H13  single    0.970  0.020  1.090
 QF8  N7   H14  single    0.860  0.020  1.020
 QF8  C17  H15  single    0.970  0.020  1.090
 QF8  C17  H16  single    0.970  0.020  1.090
 QF8  C17  H17  single    0.970  0.020  1.090
 QF8  N4   H18  single    0.860  0.020  1.020
 QF8  C6   H19  single    0.930  0.020  1.080
 QF8  C5   H20  single    0.930  0.020  1.080
 QF8  C    H21  single    0.970  0.020  1.090
 QF8  C    H22  single    0.970  0.020  1.090
 QF8  C    H23  single    0.970  0.020  1.090
 QF8  N8   H24  single    0.890  0.020  1.040
 QF8  C18  H25  single    0.970  0.020  1.090
 QF8  N9   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
 QF8  C    C1   N1   122.52  3.000
 QF8  N1   C1   C2   110.91  3.000
 QF8  C    C1   C2   126.57  3.000
 QF8  N8   C2   C3   129.84  3.000
 QF8  C3   C2   C1   104.80  3.000
 QF8  N8   C2   C1   125.33  3.000
 QF8  H1   C3   N    121.69  3.000
 QF8  H1   C3   C2   132.26  3.000
 QF8  N    C3   C2   106.05  3.000
 QF8  N5   N6   C15  121.37  3.000
 QF8  C15  N6   C11  127.14  3.000
 QF8  N5   N6   C11  111.49  3.000
 QF8  N3   C7   N2   125.76  3.000
 QF8  N2   C7   N4   115.18  3.000
 QF8  N3   C7   N4   119.06  3.000
 QF8  N4   C8   C13  123.11  3.000
 QF8  N4   C8   C9   116.38  3.000
 QF8  C13  C8   C9   120.49  3.000
 QF8  H2   C9   C10  119.08  3.000
 QF8  H2   C9   C8   118.67  3.000
 QF8  C10  C9   C8   122.26  3.000
 QF8  H3   C10  C11  122.23  3.000
 QF8  H3   C10  C9   120.92  3.000
 QF8  C11  C10  C9   116.84  3.000
 QF8  C12  C11  C10  121.90  3.000
 QF8  C10  C11  N6   131.38  3.000
 QF8  C12  C11  N6   106.72  3.000
 QF8  C14  C12  C13  135.88  3.000
 QF8  C13  C12  C11  120.48  3.000
 QF8  C14  C12  C11  103.63  3.000
 QF8  H4   C13  C12  120.59  3.000
 QF8  H4   C13  C8   121.42  3.000
 QF8  C12  C13  C8   118.00  3.000
 QF8  N5   C14  C16  121.75  3.000
 QF8  N5   C14  C12  110.38  3.000
 QF8  C16  C14  C12  127.87  3.000
 QF8  N7   C16  O    123.33  3.000
 QF8  O    C16  C14  120.83  3.000
 QF8  N7   C16  C14  115.84  3.000
 QF8  H9   C19  H8   106.73  3.000
 QF8  H9   C19  C18  109.32  3.000
 QF8  H8   C19  C18  112.41  3.000
 QF8  H9   C19  C20  110.74  3.000
 QF8  H8   C19  C20  112.95  3.000
 QF8  C18  C19  C20  104.72  3.000
 QF8  H11  C20  H10  106.96  3.000
 QF8  H11  C20  N9   109.92  3.000
 QF8  H10  C20  N9   110.15  3.000
 QF8  H11  C20  C19  109.87  3.000
 QF8  H10  C20  C19  112.53  3.000
 QF8  N9   C20  C19  107.42  3.000
 QF8  H13  C21  H12  107.28  3.000
 QF8  H13  C21  N9   110.85  3.000
 QF8  H12  C21  N9   109.95  3.000
 QF8  H13  C21  C18  114.33  3.000
 QF8  H12  C21  C18  108.85  3.000
 QF8  N9   C21  C18  105.56  3.000
 QF8  H14  N7   C17  118.93  3.000
 QF8  H14  N7   C16  118.64  3.000
 QF8  C17  N7   C16  122.43  3.000
 QF8  H17  C17  H16  108.20  3.000
 QF8  H17  C17  H15  108.36  3.000
 QF8  H16  C17  H15  108.26  3.000
 QF8  H17  C17  N7   111.82  3.000
 QF8  H16  C17  N7   111.66  3.000
 QF8  H15  C17  N7   108.43  3.000
 QF8  C14  N5   N6   107.77  3.000
 QF8  H18  N4   C8   116.41  3.000
 QF8  H18  N4   C7   113.82  3.000
 QF8  C8   N4   C7   128.59  3.000
 QF8  C6   N2   C7   115.65  3.000
 QF8  H19  C6   C5   119.72  3.000
 QF8  H19  C6   N2   116.25  3.000
 QF8  C5   C6   N2   124.04  3.000
 QF8  H20  C5   C4   123.10  3.000
 QF8  H20  C5   C6   122.12  3.000
 QF8  C4   C5   C6   114.78  3.000
 QF8  C4   N3   C7   117.20  3.000
 QF8  N    C4   N3   115.49  3.000
 QF8  N3   C4   C5   122.57  3.000
 QF8  N    C4   C5   121.94  3.000
 QF8  N1   N    C4   120.85  3.000
 QF8  C4   N    C3   126.88  3.000
 QF8  N1   N    C3   112.21  3.000
 QF8  N    N1   C1   106.02  3.000
 QF8  H23  C    H22  107.07  3.000
 QF8  H23  C    H21  108.32  3.000
 QF8  H22  C    H21  108.08  3.000
 QF8  H23  C    C1   110.96  3.000
 QF8  H22  C    C1   111.31  3.000
 QF8  H21  C    C1   110.94  3.000
 QF8  H24  N8   C18  113.40  3.000
 QF8  H24  N8   C2   113.12  3.000
 QF8  C18  N8   C2   118.47  3.000
 QF8  H25  C18  N8   111.40  3.000
 QF8  H25  C18  C21  111.83  3.000
 QF8  N8   C18  C21  110.33  3.000
 QF8  H25  C18  C19  112.04  3.000
 QF8  C21  C18  C19  100.92  3.000
 QF8  N8   C18  C19  109.87  3.000
 QF8  H26  N9   C21  107.35  3.000
 QF8  H26  N9   C20  108.14  3.000
 QF8  C21  N9   C20  105.02  3.000
 QF8  H7   C15  H6   109.00  3.000
 QF8  H7   C15  H5   109.03  3.000
 QF8  H6   C15  H5   109.19  3.000
 QF8  H7   C15  N6   110.33  3.000
 QF8  H6   C15  N6   110.85  3.000
 QF8  H5   C15  N6   108.42  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
 QF8  CONST_01  N    C3   C2   C1      0.00   0.0  0
 QF8  CONST_02  C3   N    N1   C1      0.00   0.0  0
 QF8  CONST_03  C4   N    N1   C1    180.00   0.0  0
 QF8  CONST_04  N    N1   C1   C2      0.00   0.0  0
 QF8  CONST_05  N1   N    C3   C2      0.00   0.0  0
 QF8  CONST_06  C4   N    C3   C2    180.00   0.0  0
 QF8  CONST_07  N1   C1   C2   C3      0.00   0.0  0
 QF8  CONST_08  N3   C4   N    C3      0.00   0.0  0
 QF8  CONST_09  C5   C4   N    C3    180.00   0.0  0
 QF8  CONST_10  C12  C14  N5   N6      0.00   0.0  0
 QF8  CONST_11  C14  C12  C11  N6      0.00   0.0  0
 QF8  CONST_12  C13  C12  C11  N6    180.00   0.0  0
 QF8  CONST_13  C9   C10  C11  N6    180.00   0.0  0
 QF8  CONST_14  N    C4   N3   C7    180.00   0.0  0
 QF8  CONST_15  C5   C4   N3   C7      0.00   0.0  0
 QF8  CONST_16  C5   C6   N2   C7      0.00   0.0  0
 QF8  CONST_17  C14  C12  C13  C8    180.00   0.0  0
 QF8  CONST_18  C11  C12  C13  C8      0.00   0.0  0
 QF8  CONST_19  C11  C10  C9   C8      0.00   0.0  0
 QF8  CONST_20  C12  C11  C10  C9      0.00   0.0  0
 QF8  CONST_21  C12  C13  C8   C9      0.00   0.0  0
 QF8  CONST_22  N5   N6   C11  C10   180.00   0.0  0
 QF8  CONST_23  C14  C12  C11  C10   180.00   0.0  0
 QF8  CONST_24  C13  C12  C11  C10     0.00   0.0  0
 QF8  CONST_25  C13  C8   C9   C10     0.00   0.0  0
 QF8  CONST_26  C14  N5   N6   C11     0.00   0.0  0
 QF8  CONST_27  N5   C14  C12  C11     0.00   0.0  0
 QF8  CONST_28  N5   N6   C11  C12     0.00   0.0  0
 QF8  CONST_29  N5   C14  C12  C13   180.00   0.0  0
 QF8  CONST_30  C4   N3   C7   N2      0.00   0.0  0
 QF8  CONST_31  C4   C5   C6   N2      0.00   0.0  0
 QF8  CONST_32  N    C4   C5   C6    180.00   0.0  0
 QF8  CONST_33  N3   C4   C5   C6      0.00   0.0  0
 QF8  CONST_34  N3   C7   N2   C6      0.00   0.0  0
 QF8  CONST_35  N1   N    C4   C5      0.00   0.0  0
 QF8  CONST_36  N1   N    C4   N3    180.00   0.0  0
 QF8  CONST_37  C    C1   C2   C3    180.00   0.0  0
 QF8  CONST_38  C16  C14  N5   N6    180.00   0.0  0
 QF8  CONST_39  C15  N6   C11  C10     0.00   0.0  0
 QF8  CONST_40  N4   C8   C9   C10   180.00   0.0  0
 QF8  CONST_41  C16  C14  C12  C11   180.00   0.0  0
 QF8  CONST_42  C15  N6   C11  C12   180.00   0.0  0
 QF8  CONST_43  N4   C8   C13  C12   180.00   0.0  0
 QF8  CONST_44  C16  C14  C12  C13     0.00   0.0  0
 QF8  CONST_45  C15  N6   N5   C14   180.00   0.0  0
 QF8  CONST_46  C4   N3   C7   N4    180.00   0.0  0
 QF8  CONST_47  C6   N2   C7   N4    180.00   0.0  0
 QF8  CONST_48  N8   C2   C3   N     180.00   0.0  0
 QF8  CONST_49  C    C1   N1   N     180.00   0.0  0
 QF8  CONST_50  N8   C2   C1   N1    180.00   0.0  0
 QF8  CONST_51  C18  N8   C2   C1    180.00   0.0  0
 QF8  CONST_52  C18  N8   C2   C3      0.00   0.0  0
 QF8  CONST_53  H1   C3   C2   C1    180.00   0.0  0
 QF8  CONST_54  H3   C10  C11  N6      0.00   0.0  0
 QF8  CONST_55  H19  C6   N2   C7    180.00   0.0  0
 QF8  CONST_56  H4   C13  C8   C9    180.00   0.0  0
 QF8  CONST_57  H2   C9   C10  C11   180.00   0.0  0
 QF8  CONST_58  H20  C5   C6   N2    180.00   0.0  0
 QF8  CONST_60  C17  N7   C16  C14   180.00   0.0  0
 QF8  CONST_61  H14  N7   C16  C14     0.00   0.0  0
 QF8  CONST_62  C17  N7   C16  O       0.00   0.0  0
 QF8  Var_01    C21  N9   C20  C19   -20.54  30.0  1
 QF8  Var_02    C18  C21  N9   C20    38.25  30.0  1
 QF8  Var_03    N9   C20  C19  C18    -4.64  30.0  1
 QF8  Var_04    C13  C8   N4   C7     38.25  30.0  3
 QF8  Var_05    N3   C7   N4   C8     -4.83  30.0  1
 QF8  Var_06    N7   C16  C14  C12  -178.23  30.0  1
 QF8  Var_07    H21  C    C1   C2    178.79  30.0  2
 QF8  Var_08    H5   C15  N6   C11   173.49  30.0  2
 QF8  Var_09    H15  C17  N7   C16   179.51  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
 QF8  chir_01  C18  C19  N8  C21  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
 QF8  plan-1  C1   0.020
 QF8  plan-1  C2   0.020
 QF8  plan-1  C3   0.020
 QF8  plan-1  C4   0.020
 QF8  plan-1  N    0.020
 QF8  plan-1  N1   0.020
 QF8  plan-1  C    0.020
 QF8  plan-1  N8   0.020
 QF8  plan-1  H1   0.020
 QF8  plan-2  C7   0.020
 QF8  plan-2  N4   0.020
 QF8  plan-2  N2   0.020
 QF8  plan-2  C6   0.020
 QF8  plan-2  C5   0.020
 QF8  plan-2  N3   0.020
 QF8  plan-2  C4   0.020
 QF8  plan-2  N    0.020
 QF8  plan-2  H19  0.020
 QF8  plan-2  H20  0.020
 QF8  plan-3  N6   0.020
 QF8  plan-3  C8   0.020
 QF8  plan-3  C9   0.020
 QF8  plan-3  C10  0.020
 QF8  plan-3  C11  0.020
 QF8  plan-3  C12  0.020
 QF8  plan-3  C13  0.020
 QF8  plan-3  C14  0.020
 QF8  plan-3  C16  0.020
 QF8  plan-3  N5   0.020
 QF8  plan-3  N4   0.020
 QF8  plan-3  H2   0.020
 QF8  plan-3  H3   0.020
 QF8  plan-3  H4   0.020
 QF8  plan-3  C15  0.020
 QF8  plan-4  C2   0.020
 QF8  plan-4  N8   0.020
 QF8  plan-4  C18  0.020
 QF8  plan-4  H24  0.020
 QF8  plan-5  C14  0.020
 QF8  plan-5  C16  0.020
 QF8  plan-5  O    0.020
 QF8  plan-5  N7   0.020
 QF8  plan-5  C17  0.020
 QF8  plan-5  H14  0.020

