# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 06:29:49 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: (3S,6R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CC[C@@H](CN1c2cc(nc(N)n2)c3ccc4c(N)[nH]nc4c3)C(=O)Nc5ccccc5
#
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
 3Q4  3Q4  (3S,6R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide  ligand  59  33  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3Q4
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
 3Q4  C1    C  CR16  0  -0.273   6.4646   4.3213  -0.1761
 3Q4  C2    C  CR16  0  -0.243   6.2984   3.5515   0.9652
 3Q4  C3    C  CR16  0  -0.244   5.8320   3.9296  -1.3493
 3Q4  C4    C  CR16  0  -0.263  -3.1845   2.5458  -0.3802
 3Q4  C5    C  CR16  0  -0.343  -2.4826   1.3738  -0.3735
 3Q4  C6    C  CR16  0  -0.318   5.5160   2.4034   0.9563
 3Q4  C7    C  CR16  0  -0.350   5.0506   2.7879  -1.3746
 3Q4  C8    C  CR16  0  -0.350  -4.5127   0.0325  -0.2726
 3Q4  C9    C  CR16  0  -0.508  -1.0439  -1.1607   0.1412
 3Q4  C10   C  CR56  0  -0.138  -4.5895   2.4849  -0.3191
 3Q4  C11   C  CR6   0   0.047  -3.1426   0.1057  -0.3150
 3Q4  C12   C  CR56  0   0.282  -5.2613   1.2317  -0.2674
 3Q4  C13   C  CR6   0   0.374   4.8839   2.0106  -0.2247
 3Q4  C14   C  CR6   0   0.281  -2.3530  -1.1489  -0.2973
 3Q4  C15   C  CR6   0   0.594  -0.3644  -2.4010   0.1229
 3Q4  C16   C  CR5   0   0.516  -5.6251   3.4298  -0.3009
 3Q4  C17   C  CR6   0   0.523  -2.2700  -3.3748  -0.6716
 3Q4  C18   C  C     0   0.575   3.8000  -0.0955   0.5537
 3Q4  C19   C  CH2   0  -0.433   3.7413  -2.5065  -0.0971
 3Q4  C20   C  CH2   0  -0.431   2.8363  -3.6577  -0.5153
 3Q4  C21   C  CH2   0  -0.326   1.7431  -1.4410   0.9717
 3Q4  C22   C  CH1   0  -0.434   2.9272  -1.2155   0.0260
 3Q4  C23   C  CH1   0  -0.138   1.6230  -3.8260   0.4023
 3Q4  C24   C  CH3   0  -0.720   1.9782  -4.3954   1.7729
 3Q4  N25   N  N     0  -0.519  -2.9839  -2.2529  -0.7066
 3Q4  N26   N  N     0  -0.524  -1.0020  -3.4969  -0.2894
 3Q4  N27   N  NR15  0  -0.468  -6.7506   2.7113  -0.2437
 3Q4  N28   N  N     0  -0.350  -6.5821   1.3742  -0.2211
 3Q4  N29   N  NT    0  -0.504   0.9241  -2.5435   0.5146
 3Q4  N30   N  NH2   0  -0.851  -5.5895   4.7901  -0.4001
 3Q4  N31   N  NH2   0  -0.813  -2.9052  -4.5150  -1.0356
 3Q4  N32   N  NH1   0  -0.739   4.0752   0.8755  -0.3513
 3Q4  O33   O  O     0  -0.468   4.2193  -0.1012   1.6988
 3Q4  H1    H  HCR6  0   0.256   7.0770   5.2127  -0.1538
 3Q4  H2    H  HCR6  0   0.258   6.7842   3.8421   1.8880
 3Q4  H3    H  HCR6  0   0.260   5.9468   4.5132  -2.2535
 3Q4  H5    H  HCR6  0   0.246  -1.4045   1.4141  -0.4459
 3Q4  H6    H  HCR6  0   0.281   5.4064   1.8297   1.8614
 3Q4  H7    H  HCR6  0   0.267   4.5641   2.4912  -2.2971
 3Q4  H8    H  HCR6  0   0.251  -5.0121  -0.9264  -0.2357
 3Q4  H9    H  HCR6  0   0.268  -0.5855  -0.2523   0.4914
 3Q4  H19   H  HCH2  0   0.234   4.2175  -2.7242   0.8623
 3Q4  H19A  H  HCH2  0   0.244   4.5429  -2.3787  -0.8276
 3Q4  H20   H  HCH2  0   0.227   2.4798  -3.4863  -1.5352
 3Q4  H20A  H  HCH2  0   0.240   3.4028  -4.5913  -0.5334
 3Q4  H21   H  HCH2  0   0.287   2.1154  -1.6530   1.9767
 3Q4  H21A  H  HCH2  0   0.300   1.1555  -0.5323   1.0508
 3Q4  H22   H  HCH1  0   0.307   2.5281  -0.9554  -0.9605
 3Q4  H23   H  HCH1  0   0.299   0.9335  -4.5165  -0.0751
 3Q4  H24   H  HCH3  0   0.253   2.7090  -3.7945   2.3153
 3Q4  H24A  H  HCH3  0   0.263   1.0863  -4.4828   2.3940
 3Q4  H24B  H  HCH3  0   0.252   2.4017  -5.3935   1.6557
 3Q4  HN30  H  HNH2  0   0.417  -4.7297   5.2105  -0.0847
 3Q4  HN3A  H  HNH2  0   0.395  -6.3920   5.2837  -0.0399
 3Q4  HN31  H  HNH2  0   0.381  -2.3422  -5.3207  -1.2480
 3Q4  HN3B  H  HNH2  0   0.362  -3.7642  -4.4263  -1.5507
 3Q4  HN32  H  HNH1  0   0.395   3.6601   0.7581  -1.2630
 3Q4  HN27  H  HNR5  0   0.387  -7.6880   3.0837  -0.2171
 3Q4  H4    H  HCR6  0   0.225  -2.6624   3.4927  -0.4428

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
 3Q4  C2   C1    aromatic  1.387  0.020  1.387
 3Q4  C1   C3    aromatic  1.389  0.020  1.389
 3Q4  C1   H1    single    0.930  0.020  1.080
 3Q4  C2   C6    aromatic  1.389  0.020  1.389
 3Q4  C2   H2    single    0.930  0.020  1.080
 3Q4  C3   C7    aromatic  1.384  0.020  1.384
 3Q4  C3   H3    single    0.930  0.020  1.080
 3Q4  C5   C4    aromatic  1.366  0.020  1.366
 3Q4  C10  C4    aromatic  1.408  0.020  1.408
 3Q4  C4   H4    single    0.930  0.020  1.080
 3Q4  C11  C5    aromatic  1.431  0.020  1.431
 3Q4  C5   H5    single    0.930  0.020  1.080
 3Q4  C6   C13   aromatic  1.396  0.020  1.396
 3Q4  C6   H6    single    0.930  0.020  1.080
 3Q4  C13  C7    aromatic  1.398  0.020  1.398
 3Q4  C7   H7    single    0.930  0.020  1.080
 3Q4  C8   C11   aromatic  1.373  0.020  1.373
 3Q4  C8   C12   aromatic  1.414  0.020  1.414
 3Q4  C8   H8    single    0.930  0.020  1.080
 3Q4  C15  C9    aromatic  1.414  0.020  1.414
 3Q4  C14  C9    aromatic  1.381  0.020  1.381
 3Q4  C9   H9    single    0.930  0.020  1.080
 3Q4  C12  C10   aromatic  1.423  0.020  1.423
 3Q4  C10  C16   aromatic  1.402  0.020  1.402
 3Q4  C14  C11   single    1.483  0.020  1.483
 3Q4  N28  C12   aromatic  1.329  0.020  1.329
 3Q4  C13  N32   single    1.399  0.020  1.399
 3Q4  N25  C14   aromatic  1.336  0.020  1.336
 3Q4  N26  C15   aromatic  1.333  0.020  1.333
 3Q4  C15  N29   single    1.354  0.020  1.354
 3Q4  N27  C16   aromatic  1.336  0.020  1.336
 3Q4  C16  N30   single    1.364  0.020  1.364
 3Q4  N31  C17   single    1.355  0.020  1.355
 3Q4  C17  N26   aromatic  1.330  0.020  1.330
 3Q4  C17  N25   aromatic  1.330  0.020  1.330
 3Q4  N32  C18   single    1.356  0.020  1.356
 3Q4  C18  C22   single    1.515  0.020  1.515
 3Q4  C18  O33   double    1.220  0.020  1.220
 3Q4  C22  C19   single    1.531  0.020  1.531
 3Q4  C19  C20   single    1.523  0.020  1.523
 3Q4  C19  H19   single    0.970  0.020  1.090
 3Q4  C19  H19A  single    0.970  0.020  1.090
 3Q4  C20  C23   single    1.531  0.020  1.531
 3Q4  C20  H20   single    0.970  0.020  1.090
 3Q4  C20  H20A  single    0.970  0.020  1.090
 3Q4  C22  C21   single    1.532  0.020  1.532
 3Q4  C21  N29   single    1.447  0.020  1.447
 3Q4  C21  H21   single    0.970  0.020  1.090
 3Q4  C21  H21A  single    0.970  0.020  1.090
 3Q4  C22  H22   single    0.970  0.020  1.090
 3Q4  N29  C23   single    1.465  0.020  1.465
 3Q4  C23  C24   single    1.526  0.020  1.526
 3Q4  C23  H23   single    0.970  0.020  1.090
 3Q4  C24  H24   single    0.970  0.020  1.090
 3Q4  C24  H24A  single    0.970  0.020  1.090
 3Q4  C24  H24B  single    0.970  0.020  1.090
 3Q4  N28  N27   aromatic  1.348  0.020  1.348
 3Q4  N30  HN30  single    0.890  0.020  1.040
 3Q4  N30  HN3A  single    0.890  0.020  1.040
 3Q4  N31  HN31  single    0.890  0.020  1.040
 3Q4  N31  HN3B  single    0.890  0.020  1.040
 3Q4  N32  HN32  single    0.860  0.020  1.020
 3Q4  N27  HN27  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
 3Q4  H1    C1   C3    120.50  3.000
 3Q4  H1    C1   C2    120.56  3.000
 3Q4  C3    C1   C2    118.94  3.000
 3Q4  H2    C2   C6    118.68  3.000
 3Q4  H2    C2   C1    119.92  3.000
 3Q4  C6    C2   C1    121.40  3.000
 3Q4  H3    C3   C7    119.31  3.000
 3Q4  H3    C3   C1    120.35  3.000
 3Q4  C7    C3   C1    120.35  3.000
 3Q4  H4    C4   C10   121.43  3.000
 3Q4  H4    C4   C5    120.17  3.000
 3Q4  C10   C4   C5    118.39  3.000
 3Q4  H5    C5   C11   119.72  3.000
 3Q4  H5    C5   C4    118.68  3.000
 3Q4  C11   C5   C4    121.57  3.000
 3Q4  H6    C6   C13   120.99  3.000
 3Q4  H6    C6   C2    119.47  3.000
 3Q4  C13   C6   C2    119.54  3.000
 3Q4  H7    C7   C13   119.61  3.000
 3Q4  H7    C7   C3    119.65  3.000
 3Q4  C13   C7   C3    120.73  3.000
 3Q4  H8    C8   C12   120.49  3.000
 3Q4  H8    C8   C11   120.60  3.000
 3Q4  C12   C8   C11   118.91  3.000
 3Q4  H9    C9   C15   122.68  3.000
 3Q4  H9    C9   C14   120.00  3.000
 3Q4  C15   C9   C14   117.31  3.000
 3Q4  C16   C10  C12   104.14  3.000
 3Q4  C16   C10  C4    135.13  3.000
 3Q4  C12   C10  C4    120.72  3.000
 3Q4  C14   C11  C8    119.09  3.000
 3Q4  C14   C11  C5    120.32  3.000
 3Q4  C8    C11  C5    120.59  3.000
 3Q4  N28   C12  C10   112.08  3.000
 3Q4  N28   C12  C8    128.12  3.000
 3Q4  C10   C12  C8    119.80  3.000
 3Q4  N32   C13  C7    116.46  3.000
 3Q4  N32   C13  C6    124.50  3.000
 3Q4  C7    C13  C6    119.04  3.000
 3Q4  N25   C14  C11   116.37  3.000
 3Q4  N25   C14  C9    122.55  3.000
 3Q4  C11   C14  C9    121.06  3.000
 3Q4  N29   C15  N26   117.26  3.000
 3Q4  N29   C15  C9    123.07  3.000
 3Q4  N26   C15  C9    119.67  3.000
 3Q4  N30   C16  N27   124.13  3.000
 3Q4  N30   C16  C10   130.67  3.000
 3Q4  N27   C16  C10   105.09  3.000
 3Q4  N31   C17  N26   116.55  3.000
 3Q4  N26   C17  N25   126.63  3.000
 3Q4  N31   C17  N25   116.81  3.000
 3Q4  O33   C18  N32   124.08  3.000
 3Q4  O33   C18  C22   121.45  3.000
 3Q4  N32   C18  C22   114.46  3.000
 3Q4  H19A  C19  H19   106.90  3.000
 3Q4  H19A  C19  C22   110.21  3.000
 3Q4  H19   C19  C22   109.21  3.000
 3Q4  H19A  C19  C20   109.94  3.000
 3Q4  H19   C19  C20   110.45  3.000
 3Q4  C22   C19  C20   110.08  3.000
 3Q4  H20A  C20  H20   106.71  3.000
 3Q4  H20A  C20  C23   109.09  3.000
 3Q4  H20   C20  C23   108.53  3.000
 3Q4  H20A  C20  C19   110.03  3.000
 3Q4  H20   C20  C19   109.35  3.000
 3Q4  C23   C20  C19   112.93  3.000
 3Q4  H21A  C21  H21   106.26  3.000
 3Q4  H21A  C21  N29   110.76  3.000
 3Q4  H21   C21  N29   109.60  3.000
 3Q4  H21A  C21  C22   109.89  3.000
 3Q4  H21   C21  C22   109.45  3.000
 3Q4  N29   C21  C22   110.76  3.000
 3Q4  H22   C22  C21   108.02  3.000
 3Q4  H22   C22  C19   108.75  3.000
 3Q4  C21   C22  C19   109.67  3.000
 3Q4  H22   C22  C18   110.36  3.000
 3Q4  C21   C22  C18   109.82  3.000
 3Q4  C19   C22  C18   110.18  3.000
 3Q4  H23   C23  N29   106.70  3.000
 3Q4  H23   C23  C24   107.77  3.000
 3Q4  N29   C23  C24   111.64  3.000
 3Q4  H23   C23  C20   108.04  3.000
 3Q4  C24   C23  C20   113.27  3.000
 3Q4  N29   C23  C20   109.14  3.000
 3Q4  H24B  C24  H24A  107.79  3.000
 3Q4  H24B  C24  H24   107.31  3.000
 3Q4  H24A  C24  H24   108.00  3.000
 3Q4  H24B  C24  C23   109.59  3.000
 3Q4  H24A  C24  C23   110.55  3.000
 3Q4  H24   C24  C23   113.39  3.000
 3Q4  C17   N25  C14   115.82  3.000
 3Q4  C17   N26  C15   118.00  3.000
 3Q4  HN27  N27  N28   118.80  3.000
 3Q4  HN27  N27  C16   125.81  3.000
 3Q4  N28   N27  C16   115.39  3.000
 3Q4  N27   N28  C12   103.30  3.000
 3Q4  C23   N29  C21   114.91  3.000
 3Q4  C23   N29  C15   121.59  3.000
 3Q4  C21   N29  C15   123.33  3.000
 3Q4  HN3A  N30  HN30  111.27  3.000
 3Q4  HN3A  N30  C16   116.18  3.000
 3Q4  HN30  N30  C16   114.55  3.000
 3Q4  HN3B  N31  HN31  116.15  3.000
 3Q4  HN3B  N31  C17   117.63  3.000
 3Q4  HN31  N31  C17   117.94  3.000
 3Q4  HN32  N32  C18   115.88  3.000
 3Q4  HN32  N32  C13   114.46  3.000
 3Q4  C18   N32  C13   129.64  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
 3Q4  CONST_01  C13   C6   C2   C1      0.00   0.0  0
 3Q4  CONST_02  C13   C7   C3   C1      0.00   0.0  0
 3Q4  CONST_03  C7    C3   C1   C2      0.00   0.0  0
 3Q4  CONST_04  C7    C13  C6   C2      0.00   0.0  0
 3Q4  CONST_05  C6    C2   C1   C3      0.00   0.0  0
 3Q4  CONST_06  C6    C13  C7   C3      0.00   0.0  0
 3Q4  CONST_07  C8    C11  C5   C4      0.00   0.0  0
 3Q4  CONST_08  C14   C11  C5   C4    180.00   0.0  0
 3Q4  CONST_09  C8    C12  C10  C4      0.00   0.0  0
 3Q4  CONST_10  N28   C12  C10  C4    180.00   0.0  0
 3Q4  CONST_11  N27   C16  C10  C4    180.00   0.0  0
 3Q4  CONST_12  C12   C10  C4   C5      0.00   0.0  0
 3Q4  CONST_13  C16   C10  C4   C5    180.00   0.0  0
 3Q4  CONST_14  C12   C8   C11  C5      0.00   0.0  0
 3Q4  CONST_19  C16   C10  C12  C8    180.00   0.0  0
 3Q4  CONST_20  N27   N28  C12  C8    180.00   0.0  0
 3Q4  CONST_21  C17   N26  C15  C9      0.00   0.0  0
 3Q4  CONST_22  C17   N25  C14  C9      0.00   0.0  0
 3Q4  CONST_23  C11   C5   C4   C10     0.00   0.0  0
 3Q4  CONST_24  C11   C8   C12  C10     0.00   0.0  0
 3Q4  CONST_25  N27   N28  C12  C10     0.00   0.0  0
 3Q4  CONST_26  N28   N27  C16  C10     0.00   0.0  0
 3Q4  CONST_27  N28   C12  C8   C11   180.00   0.0  0
 3Q4  CONST_28  C15   C9   C14  C11   180.00   0.0  0
 3Q4  CONST_29  C17   N25  C14  C11   180.00   0.0  0
 3Q4  CONST_30  C14   C11  C8   C12   180.00   0.0  0
 3Q4  CONST_31  N27   C16  C10  C12     0.00   0.0  0
 3Q4  CONST_32  C16   N27  N28  C12     0.00   0.0  0
 3Q4  CONST_33  N26   C15  C9   C14     0.00   0.0  0
 3Q4  CONST_34  N26   C17  N25  C14     0.00   0.0  0
 3Q4  CONST_35  N25   C14  C9   C15     0.00   0.0  0
 3Q4  CONST_36  N25   C17  N26  C15     0.00   0.0  0
 3Q4  CONST_37  N28   C12  C10  C16     0.00   0.0  0
 3Q4  CONST_38  N29   C15  C9   C14   180.00   0.0  0
 3Q4  CONST_39  N29   C15  N26  C17   180.00   0.0  0
 3Q4  CONST_40  N32   C13  C6   C2    180.00   0.0  0
 3Q4  CONST_41  N32   C13  C7   C3    180.00   0.0  0
 3Q4  CONST_42  N30   C16  C10  C4      0.00   0.0  0
 3Q4  CONST_43  N30   C16  C10  C12   180.00   0.0  0
 3Q4  CONST_44  N31   C17  N25  C14   180.00   0.0  0
 3Q4  CONST_45  N31   C17  N26  C15   180.00   0.0  0
 3Q4  CONST_46  N30   C16  N27  N28   180.00   0.0  0
 3Q4  CONST_47  H6    C6   C2   C1    180.00   0.0  0
 3Q4  CONST_48  H7    C7   C3   C1    180.00   0.0  0
 3Q4  CONST_49  H3    C3   C1   C2    180.00   0.0  0
 3Q4  CONST_50  H2    C2   C1   C3    180.00   0.0  0
 3Q4  CONST_51  H8    C8   C11  C5    180.00   0.0  0
 3Q4  CONST_52  H1    C1   C2   C6    180.00   0.0  0
 3Q4  CONST_53  H5    C5   C11  C8    180.00   0.0  0
 3Q4  CONST_54  HN27  N27  C16  C10   180.00   0.0  0
 3Q4  CONST_55  H4    C4   C5   C11   180.00   0.0  0
 3Q4  CONST_56  H9    C9   C14  C11     0.00   0.0  0
 3Q4  CONST_57  C22   C18  N32  C13   180.00   0.0  0
 3Q4  CONST_58  C18   N32  C13  C6      0.00   0.0  0
 3Q4  CONST_59  C18   N32  C13  C7    180.00   0.0  0
 3Q4  CONST_60  HN32  N32  C13  C6    180.00   0.0  0
 3Q4  CONST_65  O33   C18  N32  C13     0.00   0.0  0
 3Q4  Var_01    C21   N29  C15  C9     -0.98  30.0  2
 3Q4  Var_02    C22   C21  N29  C15  -116.33  30.0  1
 3Q4  Var_03    C23   C20  C19  C22   -53.80  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
 3Q4  chir_01  C22  C18  C19  C21  negativ
 3Q4  chir_02  C23  N29  C20  C24  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
 3Q4  plan-1  C1    0.020
 3Q4  plan-1  C2    0.020
 3Q4  plan-1  C3    0.020
 3Q4  plan-1  C6    0.020
 3Q4  plan-1  C7    0.020
 3Q4  plan-1  C13   0.020
 3Q4  plan-1  N32   0.020
 3Q4  plan-1  H1    0.020
 3Q4  plan-1  H2    0.020
 3Q4  plan-1  H3    0.020
 3Q4  plan-1  H6    0.020
 3Q4  plan-1  H7    0.020
 3Q4  plan-2  C13   0.020
 3Q4  plan-2  C18   0.020
 3Q4  plan-2  C22   0.020
 3Q4  plan-2  N32   0.020
 3Q4  plan-2  O33   0.020
 3Q4  plan-2  HN32  0.020
 3Q4  plan-3  C9    0.020
 3Q4  plan-3  C11   0.020
 3Q4  plan-3  C14   0.020
 3Q4  plan-3  C15   0.020
 3Q4  plan-3  C17   0.020
 3Q4  plan-3  N25   0.020
 3Q4  plan-3  N26   0.020
 3Q4  plan-3  N29   0.020
 3Q4  plan-3  N31   0.020
 3Q4  plan-3  H9    0.020
 3Q4  plan-4  C4    0.020
 3Q4  plan-4  C5    0.020
 3Q4  plan-4  C8    0.020
 3Q4  plan-4  C10   0.020
 3Q4  plan-4  C11   0.020
 3Q4  plan-4  C12   0.020
 3Q4  plan-4  C14   0.020
 3Q4  plan-4  C16   0.020
 3Q4  plan-4  N27   0.020
 3Q4  plan-4  N28   0.020
 3Q4  plan-4  N30   0.020
 3Q4  plan-4  H5    0.020
 3Q4  plan-4  H8    0.020
 3Q4  plan-4  HN27  0.020
 3Q4  plan-4  H4    0.020
 3Q4  plan-5  C16   0.020
 3Q4  plan-5  N30   0.020
 3Q4  plan-5  HN30  0.020
 3Q4  plan-5  HN3A  0.020
 3Q4  plan-6  C17   0.020
 3Q4  plan-6  N31   0.020
 3Q4  plan-6  HN31  0.020
 3Q4  plan-6  HN3B  0.020

