# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 11:01:14 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-{[4-(tert-butylcarbamoyl)phenyl]amino}pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)NC(=O)c1ccc(Nc2nc(ccc2C(N)=O)N3CC[C@@H](C3)NC(=O)C=C)cc1
#
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
 GJJ  GJJ  6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-{[4-(tert-butylcarbamoyl)phenyl]amino}pyridine-3-carboxamide  ligand  63  33  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GJJ
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
 GJJ  C2   C  CR6   0   0.531   3.0557  -0.8831   0.0760
 GJJ  C3   C  CR6   0  -0.268   4.4763  -0.9803   0.0454
 GJJ  C9   C  CR6   0   0.376   0.9479  -2.2377   0.0892
 GJJ  C10  C  CR16  0  -0.364   0.5336  -3.5799   0.0633
 GJJ  C11  C  CR16  0  -0.257  -0.8019  -3.9171   0.0920
 GJJ  C12  C  CR6   0  -0.050  -1.7918  -2.9343   0.1269
 GJJ  C13  C  CR16  0  -0.290  -1.3802  -1.6053   0.1618
 GJJ  C14  C  CR16  0  -0.315  -0.0411  -1.2491   0.1450
 GJJ  C15  C  C     0   0.540  -3.2225  -3.3601   0.1708
 GJJ  O17  O  O     0  -0.498  -3.5272  -4.4770   0.5749
 GJJ  C19  C  CH3   0  -0.640  -5.9870  -3.7043  -1.2665
 GJJ  C20  C  CH3   0  -0.681  -6.1191  -1.2591  -0.7841
 GJJ  C21  C  CH3   0  -0.645  -6.1290  -2.8780   1.1058
 GJJ  C22  C  CH2   0  -0.282   2.9590   3.8878   0.2858
 GJJ  C24  C  CR15  0  -0.116   0.6298   4.0522  -0.1868
 GJJ  N26  N  NH1   0  -0.658  -0.6991   4.4108   0.2256
 GJJ  C27  C  C     0   0.535   5.1799  -2.2728  -0.0415
 GJJ  C30  C  C     0   0.542  -1.5640   5.1191  -0.5264
 GJJ  C32  C  C1    0  -0.334  -2.8659   5.3827   0.1420
 GJJ  C33  C  C2    0  -0.472  -3.8223   6.0870  -0.4512
 GJJ  N1   N  N     0  -0.541   2.4235   0.2788   0.1092
 GJJ  C4   C  CR16  0  -0.156   5.1619   0.2379   0.1089
 GJJ  C5   C  CR16  0  -0.442   4.5157   1.4450   0.1640
 GJJ  C6   C  CR6   0   0.580   3.1051   1.4248   0.1444
 GJJ  N7   N  NR5   0  -0.510   2.3826   2.5556   0.1660
 GJJ  N8   N  NH1   0  -0.801   2.3121  -2.0257   0.0675
 GJJ  N16  N  NH1   0  -0.669  -4.1153  -2.4503  -0.2559
 GJJ  C18  C  CT    0   0.100  -5.5753  -2.5996  -0.2916
 GJJ  C23  C  CH2   0  -0.469   1.7498   4.7656   0.5694
 GJJ  C25  C  CH2   0  -0.249   0.9382   2.5720   0.0516
 GJJ  N28  N  NH2   0  -0.822   6.5071  -2.2512  -0.2511
 GJJ  O29  O  O     0  -0.524   4.5911  -3.3553   0.0802
 GJJ  O31  O  O     0  -0.494  -1.3106   5.5105  -1.6578
 GJJ  H1   H  HCR6  0   0.266   1.2757  -4.3683   0.0229
 GJJ  H2   H  HCR6  0   0.255  -1.0799  -4.9627   0.0791
 GJJ  H3   H  HCR6  0   0.249  -2.1038  -0.8025   0.2335
 GJJ  H4   H  HCR6  0   0.314   0.2324  -0.2097   0.1873
 GJJ  H5   H  HCH3  0   0.224  -7.0750  -3.7682  -1.3217
 GJJ  H6   H  HCH3  0   0.226  -5.6124  -3.4954  -2.2701
 GJJ  H7   H  HCH3  0   0.239  -5.6089  -4.6755  -0.9524
 GJJ  H8   H  HCH3  0   0.238  -5.8536  -0.4499  -0.1007
 GJJ  H9   H  HCH3  0   0.237  -5.7303  -1.0142  -1.7749
 GJJ  H10  H  HCH3  0   0.242  -7.2057  -1.2955  -0.8540
 GJJ  H11  H  HCH3  0   0.227  -5.8159  -2.1031   1.8074
 GJJ  H12  H  HCH3  0   0.226  -7.2197  -2.8795   1.0744
 GJJ  H13  H  HCH3  0   0.240  -5.8065  -3.8430   1.4916
 GJJ  H14  H  HCH2  0   0.257   3.6950   3.9322   1.0900
 GJJ  H15  H  HCH2  0   0.245   3.4584   4.1847  -0.6422
 GJJ  H16  H  HCR5  0   0.276   0.7161   4.2701  -1.2514
 GJJ  H17  H  HNH1  0   0.403  -0.9754   4.1561   1.1616
 GJJ  H18  H  H     0   0.270  -3.0200   4.9820   1.1378
 GJJ  H20  H  H     0   0.262  -4.7666   6.2737   0.0409
 GJJ  H21  H  H     0   0.258  -3.6940   6.5001  -1.4433
 GJJ  H23  H  HCR6  0   0.258   6.2435   0.2584   0.1289
 GJJ  H24  H  HCR6  0   0.275   5.0781   2.3653   0.2110
 GJJ  H25  H  HNH1  0   0.432   2.8986  -2.8600   0.0766
 GJJ  H26  H  HNH1  0   0.401  -3.7529  -1.6314  -0.7162
 GJJ  H27  H  HCH2  0   0.247   1.5290   4.7740   1.6398
 GJJ  H28  H  HCH2  0   0.265   1.8940   5.7949   0.2444
 GJJ  H29  H  HCH2  0   0.238   0.4572   2.2129   0.9694
 GJJ  H30  H  HCH2  0   0.257   0.5915   1.9462  -0.7714
 GJJ  H31  H  HNH2  0   0.413   7.0096  -1.4269  -0.5264
 GJJ  H32  H  HNH2  0   0.405   6.9863  -3.1275  -0.3770

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
 GJJ  C22  C23  single    1.521  0.020  1.521
 GJJ  C22  N7   single    1.456  0.020  1.456
 GJJ  C23  C24  single    1.528  0.020  1.528
 GJJ  C5   C4   aromatic  1.370  0.020  1.370
 GJJ  C5   C6   aromatic  1.411  0.020  1.411
 GJJ  C4   C3   aromatic  1.399  0.020  1.399
 GJJ  N7   C6   single    1.342  0.020  1.342
 GJJ  N7   C25  single    1.449  0.020  1.449
 GJJ  C6   N1   aromatic  1.334  0.020  1.334
 GJJ  C24  N26  single    1.437  0.020  1.437
 GJJ  C24  C25  single    1.531  0.020  1.531
 GJJ  N26  C30  single    1.347  0.020  1.347
 GJJ  N28  C27  single    1.344  0.020  1.344
 GJJ  C3   C27  single    1.474  0.020  1.474
 GJJ  C3   C2   aromatic  1.424  0.020  1.424
 GJJ  C32  C30  single    1.487  0.020  1.487
 GJJ  C32  C33  double    1.328  0.020  1.328
 GJJ  C30  O31  double    1.224  0.020  1.224
 GJJ  C27  O29  double    1.238  0.020  1.238
 GJJ  N1   C2   aromatic  1.323  0.020  1.323
 GJJ  C2   N8   single    1.363  0.020  1.363
 GJJ  N8   C9   single    1.381  0.020  1.381
 GJJ  C14  C9   aromatic  1.399  0.020  1.399
 GJJ  C14  C13  aromatic  1.386  0.020  1.386
 GJJ  C9   C10  aromatic  1.405  0.020  1.405
 GJJ  C13  C12  aromatic  1.392  0.020  1.392
 GJJ  C10  C11  aromatic  1.378  0.020  1.378
 GJJ  C12  C11  aromatic  1.395  0.020  1.395
 GJJ  C12  C15  single    1.493  0.020  1.493
 GJJ  O17  C15  double    1.226  0.020  1.226
 GJJ  C15  N16  single    1.344  0.020  1.344
 GJJ  N16  C18  single    1.468  0.020  1.468
 GJJ  C21  C18  single    1.529  0.020  1.529
 GJJ  C18  C19  single    1.530  0.020  1.530
 GJJ  C18  C20  single    1.528  0.020  1.528
 GJJ  C10  H1   single    0.930  0.020  1.080
 GJJ  C11  H2   single    0.930  0.020  1.080
 GJJ  C13  H3   single    0.930  0.020  1.080
 GJJ  C14  H4   single    0.930  0.020  1.080
 GJJ  C19  H5   single    0.970  0.020  1.090
 GJJ  C19  H6   single    0.970  0.020  1.090
 GJJ  C19  H7   single    0.970  0.020  1.090
 GJJ  C20  H8   single    0.970  0.020  1.090
 GJJ  C20  H9   single    0.970  0.020  1.090
 GJJ  C20  H10  single    0.970  0.020  1.090
 GJJ  C21  H11  single    0.970  0.020  1.090
 GJJ  C21  H12  single    0.970  0.020  1.090
 GJJ  C21  H13  single    0.970  0.020  1.090
 GJJ  C22  H14  single    0.970  0.020  1.090
 GJJ  C22  H15  single    0.970  0.020  1.090
 GJJ  C24  H16  single    0.970  0.020  1.090
 GJJ  N26  H17  single    0.860  0.020  1.020
 GJJ  C32  H18  single    0.930  0.020  1.080
 GJJ  C33  H20  single    0.930  0.020  1.080
 GJJ  C33  H21  single    0.930  0.020  1.080
 GJJ  C4   H23  single    0.930  0.020  1.080
 GJJ  C5   H24  single    0.930  0.020  1.080
 GJJ  N8   H25  single    0.860  0.020  1.020
 GJJ  N16  H26  single    0.860  0.020  1.020
 GJJ  C23  H27  single    0.970  0.020  1.090
 GJJ  C23  H28  single    0.970  0.020  1.090
 GJJ  C25  H29  single    0.970  0.020  1.090
 GJJ  C25  H30  single    0.970  0.020  1.090
 GJJ  N28  H31  single    0.860  0.020  1.020
 GJJ  N28  H32  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
 GJJ  N8   C2   N1   118.39  3.000
 GJJ  N8   C2   C3   119.13  3.000
 GJJ  N1   C2   C3   122.48  3.000
 GJJ  C4   C3   C27  122.15  3.000
 GJJ  C27  C3   C2   122.49  3.000
 GJJ  C4   C3   C2   115.36  3.000
 GJJ  N8   C9   C14  126.18  3.000
 GJJ  C14  C9   C10  117.85  3.000
 GJJ  N8   C9   C10  115.96  3.000
 GJJ  H1   C10  C11  119.12  3.000
 GJJ  H1   C10  C9   119.60  3.000
 GJJ  C11  C10  C9   121.29  3.000
 GJJ  H2   C11  C12  119.91  3.000
 GJJ  H2   C11  C10  119.03  3.000
 GJJ  C12  C11  C10  121.05  3.000
 GJJ  C15  C12  C13  123.70  3.000
 GJJ  C15  C12  C11  118.66  3.000
 GJJ  C13  C12  C11  117.61  3.000
 GJJ  H3   C13  C14  117.12  3.000
 GJJ  H3   C13  C12  120.79  3.000
 GJJ  C14  C13  C12  122.07  3.000
 GJJ  H4   C14  C13  119.57  3.000
 GJJ  H4   C14  C9   120.30  3.000
 GJJ  C13  C14  C9   120.12  3.000
 GJJ  N16  C15  O17  123.79  3.000
 GJJ  N16  C15  C12  115.72  3.000
 GJJ  O17  C15  C12  120.50  3.000
 GJJ  H7   C19  H6   108.47  3.000
 GJJ  H7   C19  H5   107.98  3.000
 GJJ  H6   C19  H5   107.87  3.000
 GJJ  H7   C19  C18  111.53  3.000
 GJJ  H6   C19  C18  110.82  3.000
 GJJ  H5   C19  C18  110.05  3.000
 GJJ  H10  C20  H9   107.72  3.000
 GJJ  H10  C20  H8   107.90  3.000
 GJJ  H9   C20  H8   108.36  3.000
 GJJ  H10  C20  C18  110.26  3.000
 GJJ  H9   C20  C18  111.25  3.000
 GJJ  H8   C20  C18  111.21  3.000
 GJJ  H13  C21  H12  107.77  3.000
 GJJ  H13  C21  H11  108.47  3.000
 GJJ  H12  C21  H11  107.83  3.000
 GJJ  H13  C21  C18  112.23  3.000
 GJJ  H12  C21  C18  109.63  3.000
 GJJ  H11  C21  C18  110.76  3.000
 GJJ  H15  C22  H14  107.82  3.000
 GJJ  H15  C22  C23  111.35  3.000
 GJJ  H14  C22  C23  112.05  3.000
 GJJ  H15  C22  N7   111.03  3.000
 GJJ  H14  C22  N7   111.40  3.000
 GJJ  C23  C22  N7   103.21  3.000
 GJJ  H16  C24  C25  109.24  3.000
 GJJ  H16  C24  C23  109.39  3.000
 GJJ  C25  C24  C23  103.10  3.000
 GJJ  H16  C24  N26  107.68  3.000
 GJJ  C25  C24  N26  112.52  3.000
 GJJ  C23  C24  N26  114.79  3.000
 GJJ  H17  N26  C30  118.35  3.000
 GJJ  H17  N26  C24  117.17  3.000
 GJJ  C30  N26  C24  124.38  3.000
 GJJ  O29  C27  N28  119.93  3.000
 GJJ  O29  C27  C3   122.26  3.000
 GJJ  N28  C27  C3   117.81  3.000
 GJJ  O31  C30  C32  122.69  3.000
 GJJ  O31  C30  N26  123.46  3.000
 GJJ  C32  C30  N26  113.85  3.000
 GJJ  H18  C32  C33  120.26  3.000
 GJJ  H18  C32  C30  118.14  3.000
 GJJ  C33  C32  C30  121.59  3.000
 GJJ  H21  C33  H20  117.06  3.000
 GJJ  H21  C33  C32  121.78  3.000
 GJJ  H20  C33  C32  121.16  3.000
 GJJ  C6   N1   C2   120.73  3.000
 GJJ  H23  C4   C5   116.99  3.000
 GJJ  H23  C4   C3   120.47  3.000
 GJJ  C5   C4   C3   122.53  3.000
 GJJ  H24  C5   C6   122.26  3.000
 GJJ  H24  C5   C4   120.47  3.000
 GJJ  C6   C5   C4   117.27  3.000
 GJJ  N7   C6   C5   121.73  3.000
 GJJ  N7   C6   N1   116.69  3.000
 GJJ  C5   C6   N1   121.58  3.000
 GJJ  C25  N7   C6   123.02  3.000
 GJJ  C25  N7   C22  113.00  3.000
 GJJ  C6   N7   C22  123.98  3.000
 GJJ  H25  N8   C9   116.26  3.000
 GJJ  H25  N8   C2   111.83  3.000
 GJJ  C9   N8   C2   131.88  3.000
 GJJ  H26  N16  C18  115.44  3.000
 GJJ  H26  N16  C15  117.17  3.000
 GJJ  C18  N16  C15  126.82  3.000
 GJJ  N16  C18  C21  110.88  3.000
 GJJ  C21  C18  C20  108.99  3.000
 GJJ  N16  C18  C20  105.82  3.000
 GJJ  C20  C18  C19  109.41  3.000
 GJJ  C21  C18  C19  110.71  3.000
 GJJ  N16  C18  C19  110.89  3.000
 GJJ  H28  C23  H27  108.16  3.000
 GJJ  H28  C23  C24  112.99  3.000
 GJJ  H27  C23  C24  109.89  3.000
 GJJ  H28  C23  C22  112.62  3.000
 GJJ  H27  C23  C22  110.34  3.000
 GJJ  C24  C23  C22  102.77  3.000
 GJJ  H30  C25  H29  107.71  3.000
 GJJ  H30  C25  N7   111.71  3.000
 GJJ  H29  C25  N7   111.56  3.000
 GJJ  H30  C25  C24  111.92  3.000
 GJJ  H29  C25  C24  111.02  3.000
 GJJ  N7   C25  C24  102.95  3.000
 GJJ  H32  N28  H31  116.25  3.000
 GJJ  H32  N28  C27  118.40  3.000
 GJJ  H31  N28  C27  123.39  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
 GJJ  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 GJJ  CONST_02  C5   C6   N1   C2      0.00   0.0  0
 GJJ  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 GJJ  CONST_04  C6   N1   C2   C3      0.00   0.0  0
 GJJ  CONST_05  C12  C13  C14  C9      0.00   0.0  0
 GJJ  CONST_06  C12  C11  C10  C9      0.00   0.0  0
 GJJ  CONST_07  C13  C14  C9   C10     0.00   0.0  0
 GJJ  CONST_08  C13  C12  C11  C10     0.00   0.0  0
 GJJ  CONST_09  C14  C9   C10  C11     0.00   0.0  0
 GJJ  CONST_10  C14  C13  C12  C11     0.00   0.0  0
 GJJ  CONST_11  C4   C5   C6   N1      0.00   0.0  0
 GJJ  CONST_12  C4   C3   C2   N1      0.00   0.0  0
 GJJ  CONST_13  N7   C6   N1   C2    180.00   0.0  0
 GJJ  CONST_14  N7   C6   C5   C4    180.00   0.0  0
 GJJ  CONST_15  C15  C12  C11  C10   180.00   0.0  0
 GJJ  CONST_16  N8   C9   C10  C11   180.00   0.0  0
 GJJ  CONST_17  N8   C9   C14  C13   180.00   0.0  0
 GJJ  CONST_18  C15  C12  C13  C14   180.00   0.0  0
 GJJ  CONST_19  C5   C4   C3   C27   180.00   0.0  0
 GJJ  CONST_20  N1   C2   C3   C27   180.00   0.0  0
 GJJ  CONST_21  N8   C2   C3   C4    180.00   0.0  0
 GJJ  CONST_22  N8   C2   N1   C6    180.00   0.0  0
 GJJ  CONST_23  H23  C4   C3   C2    180.00   0.0  0
 GJJ  CONST_24  H24  C5   C4   C3    180.00   0.0  0
 GJJ  CONST_25  H3   C13  C14  C9    180.00   0.0  0
 GJJ  CONST_26  H2   C11  C10  C9    180.00   0.0  0
 GJJ  CONST_27  H4   C14  C9   C10   180.00   0.0  0
 GJJ  CONST_28  H1   C10  C11  C12   180.00   0.0  0
 GJJ  CONST_29  C18  N16  C15  C12   180.00   0.0  0
 GJJ  CONST_30  C32  C30  N26  C24   180.00   0.0  0
 GJJ  CONST_31  O31  C30  N26  C24     0.00   0.0  0
 GJJ  CONST_32  H31  N28  C27  C3      0.00   0.0  0
 GJJ  CONST_33  H32  N28  C27  C3    180.00   0.0  0
 GJJ  CONST_34  H26  N16  C15  C12     0.00   0.0  0
 GJJ  CONST_35  C18  N16  C15  O17     0.00   0.0  0
 GJJ  CONST_36  H17  N26  C30  C32     0.00   0.0  0
 GJJ  Var_01    C5   C6   N7   C22    -3.57  30.0  2
 GJJ  Var_02    C24  C25  N7   C22    11.39  30.0  1
 GJJ  Var_03    N7   C22  C23  C24   -31.64  30.0  1
 GJJ  Var_04    C23  C22  N7   C6   -167.98  30.0  1
 GJJ  Var_05    C14  C9   N8   C2     -0.89  30.0  2
 GJJ  Var_06    C9   N8   C2   C3   -179.92  30.0  2
 GJJ  Var_07    N28  C27  C3   C2    170.94  30.0  2
 GJJ  Var_08    O17  C15  C12  C11    22.14  30.0  2
 GJJ  Var_09    C21  C18  N16  C15    58.88  30.0  3
 GJJ  Var_10    C33  C32  C30  N26   178.82  30.0  1
 GJJ  Var_11    H20  C33  C32  C30   179.95   0.0  2
 GJJ  Var_12    H11  C21  C18  C19   178.65  30.0  3
 GJJ  Var_13    H8   C20  C18  C19   179.20  30.0  3
 GJJ  Var_14    H5   C19  C18  C20   -60.70  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
 GJJ  chir_01  C24  C23  N26  C25  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
 GJJ  plan-1  C9   0.020
 GJJ  plan-1  C10  0.020
 GJJ  plan-1  C11  0.020
 GJJ  plan-1  C12  0.020
 GJJ  plan-1  C13  0.020
 GJJ  plan-1  C14  0.020
 GJJ  plan-1  C15  0.020
 GJJ  plan-1  N8   0.020
 GJJ  plan-1  H1   0.020
 GJJ  plan-1  H2   0.020
 GJJ  plan-1  H3   0.020
 GJJ  plan-1  H4   0.020
 GJJ  plan-2  C2   0.020
 GJJ  plan-2  C3   0.020
 GJJ  plan-2  C27  0.020
 GJJ  plan-2  N1   0.020
 GJJ  plan-2  C4   0.020
 GJJ  plan-2  C5   0.020
 GJJ  plan-2  C6   0.020
 GJJ  plan-2  N7   0.020
 GJJ  plan-2  N8   0.020
 GJJ  plan-2  H23  0.020
 GJJ  plan-2  H24  0.020
 GJJ  plan-3  C3   0.020
 GJJ  plan-3  C27  0.020
 GJJ  plan-3  N28  0.020
 GJJ  plan-3  O29  0.020
 GJJ  plan-3  H31  0.020
 GJJ  plan-3  H32  0.020
 GJJ  plan-4  C24  0.020
 GJJ  plan-4  N26  0.020
 GJJ  plan-4  C30  0.020
 GJJ  plan-4  C32  0.020
 GJJ  plan-4  O31  0.020
 GJJ  plan-4  H17  0.020
 GJJ  plan-5  C12  0.020
 GJJ  plan-5  C15  0.020
 GJJ  plan-5  O17  0.020
 GJJ  plan-5  N16  0.020
 GJJ  plan-5  C18  0.020
 GJJ  plan-5  H26  0.020
 GJJ  plan-6  C30  0.020
 GJJ  plan-6  C32  0.020
 GJJ  plan-6  C33  0.020
 GJJ  plan-6  H18  0.020
 GJJ  plan-6  H20  0.020
 GJJ  plan-6  H21  0.020

