# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 11:48:21 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: tert-butyl [(2S)-1-(1H-indol-3-yl)-3-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)propan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc2c[nH]c3ccccc23
#
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
 PKT  PKT  'tert-butyl [(2S)-1-(1H-indol-3-yl)-3-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)propan-2-yl]carbamate'  ligand  65  33  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PKT
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
 PKT  C01   C  CH3   0  -0.676    3.8284  -3.5876  -0.6181
 PKT  C02   C  CT    0   0.192    2.7488  -3.3728   0.4359
 PKT  C03   C  CH3   0  -0.670    1.3903  -3.8840  -0.0290
 PKT  C04   C  CH3   0  -0.658    3.1490  -4.0687   1.7316
 PKT  O05   O  O2    0  -0.504    2.6697  -1.9774   0.8280
 PKT  C06   C  C     0   0.783    2.3463  -1.0048  -0.0257
 PKT  O07   O  O     0  -0.517    2.0961  -1.1545  -1.2057
 PKT  N08   N  NH1   0  -0.666    2.3333   0.1834   0.6104
 PKT  C09   C  CH1   0  -0.062    2.0129   1.4450  -0.0258
 PKT  C10   C  CH2   0  -0.560    0.6330   1.4513  -0.6794
 PKT  S11   S  S2    0  -0.024   -0.5981   0.7540   0.4561
 PKT  C12   C  CH2   0  -0.544   -2.1073   1.2554  -0.4184
 PKT  C13   C  CH2   0  -0.566   -3.3104   0.5768   0.2216
 PKT  C14   C  C     0   0.566   -4.5967   1.0117  -0.4507
 PKT  O15   O  O     0  -0.502   -4.8645   2.1933  -0.6193
 PKT  N16   N  NH1   0  -0.622   -5.4022   0.0088  -0.8389
 PKT  C17   C  CH2   0  -0.385   -6.6765   0.1972  -1.4930
 PKT  C18   C  CR6   0   0.032   -7.8458  -0.0399  -0.5754
 PKT  C19   C  CR16  0  -0.178   -8.0312   0.7040   0.5859
 PKT  C20   C  CR16  0  -0.317   -9.1274   0.4393   1.3884
 PKT  C21   C  CR16  0  -0.070  -10.0053  -0.5652   1.0026
 PKT  N22   N  N     0  -0.401   -9.8429  -1.2841  -0.1000
 PKT  C23   C  CR16  0  -0.107   -8.7865  -1.0209  -0.8614
 PKT  C24   C  CH2   0  -0.538    3.0826   1.9185  -1.0222
 PKT  C25   C  CR5   0   0.024    4.4359   2.0507  -0.4058
 PKT  C26   C  CR15  0  -0.081    4.9131   3.1258   0.2913
 PKT  N27   N  NR15  0  -0.686    6.1790   2.8745   0.7417
 PKT  C28   C  CR56  0   0.352    6.5598   1.6278   0.3437
 PKT  C29   C  CR16  0  -0.307    7.7538   0.9371   0.5507
 PKT  C30   C  CR16  0  -0.285    7.8590  -0.3301   0.0110
 PKT  C31   C  CR16  0  -0.273    6.8033  -0.9000  -0.7208
 PKT  C32   C  CR16  0  -0.373    5.6222  -0.2133  -0.9214
 PKT  C33   C  CR56  0   0.021    5.4826   1.0719  -0.3837
 PKT  H01   H  HCH3  0   0.245    3.5616  -3.1579  -1.5807
 PKT  H01A  H  HCH3  0   0.236    4.7773  -3.1577  -0.2944
 PKT  H01B  H  HCH3  0   0.234    3.9825  -4.6578  -0.7606
 PKT  H03   H  HCH3  0   0.232    1.4496  -4.9594  -0.2003
 PKT  H03A  H  HCH3  0   0.233    0.6275  -3.7127   0.7325
 PKT  H03B  H  HCH3  0   0.246    1.0703  -3.4155  -0.9562
 PKT  H04   H  HCH3  0   0.236    4.1071  -3.6990   2.1010
 PKT  H04A  H  HCH3  0   0.236    2.3983  -3.9212   2.5096
 PKT  H04B  H  HCH3  0   0.230    3.2478  -5.1409   1.5634
 PKT  HN08  H  HNH1  0   0.398    2.6042   0.2069   1.5790
 PKT  H09   H  HCH1  0   0.269    1.9874   2.1650   0.7944
 PKT  H10   H  HCH2  0   0.273    0.3625   2.4836  -0.9095
 PKT  H10A  H  HCH2  0   0.271    0.6304   0.8832  -1.6092
 PKT  H12   H  HCH2  0   0.269   -2.2117   2.3397  -0.3800
 PKT  H12A  H  HCH2  0   0.270   -2.0202   0.9603  -1.4662
 PKT  H13   H  HCH2  0   0.262   -3.1899  -0.5070   0.1865
 PKT  H13A  H  HCH2  0   0.278   -3.3791   0.8550   1.2773
 PKT  HN16  H  HNH1  0   0.406   -5.1193  -0.9392  -0.6495
 PKT  H17   H  HCH2  0   0.273   -6.7104   1.2100  -1.8933
 PKT  H17A  H  HCH2  0   0.273   -6.7342  -0.4834  -2.3440
 PKT  H19   H  HCR6  0   0.269   -7.3307   1.4846   0.8577
 PKT  H20   H  HCR6  0   0.272   -9.3035   0.9981   2.2972
 PKT  H21   H  HCR6  0   0.265  -10.8723  -0.7966   1.6117
 PKT  H23   H  HCR6  0   0.260   -8.6755  -1.6267  -1.7563
 PKT  H24   H  HCH2  0   0.248    3.1163   1.2351  -1.8735
 PKT  H24A  H  HCH2  0   0.249    2.7569   2.8850  -1.4161
 PKT  H26   H  HCR5  0   0.279    4.4369   4.0712   0.5018
 PKT  HN27  H  HNR5  0   0.407    6.7405   3.5200   1.2707
 PKT  H29   H  HCR6  0   0.257    8.5685   1.3772   1.1119
 PKT  H30   H  HCR6  0   0.247    8.7721  -0.8942   0.1523
 PKT  H31   H  HCR6  0   0.242    6.9237  -1.8940  -1.1326
 PKT  H32   H  HCR6  0   0.237    4.8177  -0.6654  -1.4879

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
 PKT  C01  C02   single    1.524  0.020  1.524
 PKT  C02  C03   single    1.524  0.020  1.524
 PKT  C02  C04   single    1.524  0.020  1.524
 PKT  C02  O05   single    1.452  0.020  1.452
 PKT  O05  C06   single    1.334  0.020  1.334
 PKT  C06  O07   double    1.215  0.020  1.215
 PKT  C06  N08   single    1.348  0.020  1.348
 PKT  N08  C09   single    1.449  0.020  1.449
 PKT  C09  C10   single    1.527  0.020  1.527
 PKT  C09  C24   single    1.537  0.020  1.537
 PKT  C10  S11   single    1.814  0.020  1.814
 PKT  S11  C12   single    1.815  0.020  1.815
 PKT  C12  C13   single    1.522  0.020  1.522
 PKT  C13  C14   single    1.515  0.020  1.515
 PKT  C14  O15   double    1.223  0.020  1.223
 PKT  C14  N16   single    1.344  0.020  1.344
 PKT  N16  C17   single    1.445  0.020  1.445
 PKT  C17  C18   single    1.505  0.020  1.505
 PKT  C18  C19   aromatic  1.392  0.020  1.392
 PKT  C18  C23   aromatic  1.389  0.020  1.389
 PKT  C19  C20   aromatic  1.384  0.020  1.384
 PKT  C20  C21   aromatic  1.389  0.020  1.389
 PKT  C21  N22   aromatic  1.326  0.020  1.326
 PKT  N22  C23   aromatic  1.329  0.020  1.329
 PKT  C24  C25   single    1.493  0.020  1.493
 PKT  C25  C26   aromatic  1.367  0.020  1.367
 PKT  C25  C33   aromatic  1.433  0.020  1.433
 PKT  C26  N27   aromatic  1.367  0.020  1.367
 PKT  N27  C28   aromatic  1.363  0.020  1.363
 PKT  C28  C29   aromatic  1.395  0.020  1.395
 PKT  C28  C33   aromatic  1.414  0.020  1.414
 PKT  C29  C30   aromatic  1.381  0.020  1.381
 PKT  C30  C31   aromatic  1.405  0.020  1.405
 PKT  C31  C32   aromatic  1.381  0.020  1.381
 PKT  C32  C33   aromatic  1.400  0.020  1.400
 PKT  C01  H01   single    0.970  0.020  1.090
 PKT  C01  H01A  single    0.970  0.020  1.090
 PKT  C01  H01B  single    0.970  0.020  1.090
 PKT  C03  H03   single    0.970  0.020  1.090
 PKT  C03  H03A  single    0.970  0.020  1.090
 PKT  C03  H03B  single    0.970  0.020  1.090
 PKT  C04  H04   single    0.970  0.020  1.090
 PKT  C04  H04A  single    0.970  0.020  1.090
 PKT  C04  H04B  single    0.970  0.020  1.090
 PKT  N08  HN08  single    0.860  0.020  1.020
 PKT  C09  H09   single    0.970  0.020  1.090
 PKT  C10  H10   single    0.970  0.020  1.090
 PKT  C10  H10A  single    0.970  0.020  1.090
 PKT  C12  H12   single    0.970  0.020  1.090
 PKT  C12  H12A  single    0.970  0.020  1.090
 PKT  C13  H13   single    0.970  0.020  1.090
 PKT  C13  H13A  single    0.970  0.020  1.090
 PKT  N16  HN16  single    0.860  0.020  1.020
 PKT  C17  H17   single    0.970  0.020  1.090
 PKT  C17  H17A  single    0.970  0.020  1.090
 PKT  C19  H19   single    0.930  0.020  1.080
 PKT  C20  H20   single    0.930  0.020  1.080
 PKT  C21  H21   single    0.930  0.020  1.080
 PKT  C23  H23   single    0.930  0.020  1.080
 PKT  C24  H24   single    0.970  0.020  1.090
 PKT  C24  H24A  single    0.970  0.020  1.090
 PKT  C26  H26   single    0.930  0.020  1.080
 PKT  N27  HN27  single    0.860  0.020  1.020
 PKT  C29  H29   single    0.930  0.020  1.080
 PKT  C30  H30   single    0.930  0.020  1.080
 PKT  C31  H31   single    0.930  0.020  1.080
 PKT  C32  H32   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
 PKT  H01B  C01  H01A  107.61  3.000
 PKT  H01B  C01  H01   107.87  3.000
 PKT  H01A  C01  H01   108.69  3.000
 PKT  H01B  C01  C02   109.19  3.000
 PKT  H01A  C01  C02   110.82  3.000
 PKT  H01   C01  C02   112.50  3.000
 PKT  O05   C02  C04   102.92  3.000
 PKT  O05   C02  C03   110.87  3.000
 PKT  C04   C02  C03   109.89  3.000
 PKT  O05   C02  C01   111.16  3.000
 PKT  C04   C02  C01   109.73  3.000
 PKT  C03   C02  C01   111.91  3.000
 PKT  H03B  C03  H03A  108.77  3.000
 PKT  H03B  C03  H03   107.88  3.000
 PKT  H03A  C03  H03   107.60  3.000
 PKT  H03B  C03  C02   112.21  3.000
 PKT  H03A  C03  C02   110.95  3.000
 PKT  H03   C03  C02   109.28  3.000
 PKT  H04B  C04  H04A  107.78  3.000
 PKT  H04B  C04  H04   107.81  3.000
 PKT  H04A  C04  H04   108.47  3.000
 PKT  H04B  C04  C02   109.99  3.000
 PKT  H04A  C04  C02   111.33  3.000
 PKT  H04   C04  C02   111.32  3.000
 PKT  C06   O05  C02   122.77  3.000
 PKT  N08   C06  O07   124.39  3.000
 PKT  N08   C06  O05   110.06  3.000
 PKT  O07   C06  O05   125.55  3.000
 PKT  HN08  N08  C09   117.52  3.000
 PKT  HN08  N08  C06   118.19  3.000
 PKT  C09   N08  C06   124.23  3.000
 PKT  H09   C09  C24   107.46  3.000
 PKT  H09   C09  C10   107.33  3.000
 PKT  C24   C09  C10   110.50  3.000
 PKT  H09   C09  N08   104.45  3.000
 PKT  C24   C09  N08   113.52  3.000
 PKT  C10   C09  N08   113.05  3.000
 PKT  H10A  C10  H10   108.21  3.000
 PKT  H10A  C10  S11   109.40  3.000
 PKT  H10   C10  S11   109.10  3.000
 PKT  H10A  C10  C09   111.43  3.000
 PKT  H10   C10  C09   108.54  3.000
 PKT  S11   C10  C09   110.10  3.000
 PKT  C12   S11  C10    99.00  3.000
 PKT  H12A  C12  H12   108.08  3.000
 PKT  H12A  C12  C13   110.24  3.000
 PKT  H12   C12  C13   110.67  3.000
 PKT  H12A  C12  S11   108.74  3.000
 PKT  H12   C12  S11   109.72  3.000
 PKT  C13   C12  S11   109.35  3.000
 PKT  H13A  C13  H13   106.90  3.000
 PKT  H13A  C13  C14   107.57  3.000
 PKT  H13   C13  C14   111.38  3.000
 PKT  H13A  C13  C12   110.00  3.000
 PKT  H13   C13  C12   110.00  3.000
 PKT  C14   C13  C12   110.88  3.000
 PKT  N16   C14  O15   123.36  3.000
 PKT  N16   C14  C13   115.02  3.000
 PKT  O15   C14  C13   121.62  3.000
 PKT  HN16  N16  C17   117.10  3.000
 PKT  HN16  N16  C14   118.67  3.000
 PKT  C17   N16  C14   124.21  3.000
 PKT  H17A  C17  H17   106.95  3.000
 PKT  H17A  C17  C18   109.64  3.000
 PKT  H17   C17  C18   110.26  3.000
 PKT  H17A  C17  N16   108.57  3.000
 PKT  H17   C17  N16   108.36  3.000
 PKT  C18   C17  N16   112.87  3.000
 PKT  C23   C18  C19   117.34  3.000
 PKT  C23   C18  C17   120.79  3.000
 PKT  C19   C18  C17   121.87  3.000
 PKT  H19   C19  C20   120.30  3.000
 PKT  H19   C19  C18   120.55  3.000
 PKT  C20   C19  C18   119.15  3.000
 PKT  H20   C20  C21   120.28  3.000
 PKT  H20   C20  C19   121.16  3.000
 PKT  C21   C20  C19   118.55  3.000
 PKT  H21   C21  N22   116.69  3.000
 PKT  H21   C21  C20   120.24  3.000
 PKT  N22   C21  C20   123.07  3.000
 PKT  C23   N22  C21   117.80  3.000
 PKT  H23   C23  N22   116.28  3.000
 PKT  H23   C23  C18   119.63  3.000
 PKT  N22   C23  C18   124.09  3.000
 PKT  H24A  C24  H24   106.36  3.000
 PKT  H24A  C24  C25   109.91  3.000
 PKT  H24   C24  C25   110.44  3.000
 PKT  H24A  C24  C09   107.37  3.000
 PKT  H24   C24  C09   109.51  3.000
 PKT  C25   C24  C09   112.99  3.000
 PKT  C33   C25  C26   105.91  3.000
 PKT  C33   C25  C24   127.44  3.000
 PKT  C26   C25  C24   126.62  3.000
 PKT  H26   C26  N27   120.36  3.000
 PKT  H26   C26  C25   129.36  3.000
 PKT  N27   C26  C25   110.29  3.000
 PKT  HN27  N27  C28   125.77  3.000
 PKT  HN27  N27  C26   124.91  3.000
 PKT  C28   N27  C26   109.31  3.000
 PKT  C33   C28  C29   122.27  3.000
 PKT  C33   C28  N27   107.28  3.000
 PKT  C29   C28  N27   130.45  3.000
 PKT  H29   C29  C30   121.20  3.000
 PKT  H29   C29  C28   121.31  3.000
 PKT  C30   C29  C28   117.48  3.000
 PKT  H30   C30  C31   119.36  3.000
 PKT  H30   C30  C29   119.42  3.000
 PKT  C31   C30  C29   121.21  3.000
 PKT  H31   C31  C32   119.77  3.000
 PKT  H31   C31  C30   119.13  3.000
 PKT  C32   C31  C30   121.10  3.000
 PKT  H32   C32  C33   120.67  3.000
 PKT  H32   C32  C31   120.25  3.000
 PKT  C33   C32  C31   119.08  3.000
 PKT  C32   C33  C28   118.85  3.000
 PKT  C32   C33  C25   133.93  3.000
 PKT  C28   C33  C25   107.22  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
 PKT  CONST_01  C21   C20  C19  C18     0.00   0.0  0
 PKT  CONST_02  C21   N22  C23  C18     0.00   0.0  0
 PKT  CONST_03  N22   C23  C18  C19     0.00   0.0  0
 PKT  CONST_04  N22   C21  C20  C19     0.00   0.0  0
 PKT  CONST_05  C23   C18  C19  C20     0.00   0.0  0
 PKT  CONST_06  C23   N22  C21  C20     0.00   0.0  0
 PKT  CONST_07  C28   N27  C26  C25     0.00   0.0  0
 PKT  CONST_08  N27   C28  C33  C25     0.00   0.0  0
 PKT  CONST_09  C29   C28  C33  C25   180.00   0.0  0
 PKT  CONST_10  C31   C32  C33  C25   180.00   0.0  0
 PKT  CONST_11  C28   C33  C25  C26     0.00   0.0  0
 PKT  CONST_12  C32   C33  C25  C26   180.00   0.0  0
 PKT  CONST_13  C29   C28  N27  C26   180.00   0.0  0
 PKT  CONST_14  C33   C28  N27  C26     0.00   0.0  0
 PKT  CONST_15  C33   C25  C26  N27     0.00   0.0  0
 PKT  CONST_16  C30   C29  C28  N27   180.00   0.0  0
 PKT  CONST_17  C32   C33  C28  N27   180.00   0.0  0
 PKT  CONST_18  C31   C30  C29  C28     0.00   0.0  0
 PKT  CONST_19  C31   C32  C33  C28     0.00   0.0  0
 PKT  CONST_20  C32   C33  C28  C29     0.00   0.0  0
 PKT  CONST_21  C32   C31  C30  C29     0.00   0.0  0
 PKT  CONST_22  C33   C28  C29  C30     0.00   0.0  0
 PKT  CONST_23  C33   C32  C31  C30     0.00   0.0  0
 PKT  CONST_24  C20   C19  C18  C17   180.00   0.0  0
 PKT  CONST_25  N22   C23  C18  C17   180.00   0.0  0
 PKT  CONST_26  N27   C26  C25  C24   180.00   0.0  0
 PKT  CONST_27  C28   C33  C25  C24   180.00   0.0  0
 PKT  CONST_28  C32   C33  C25  C24     0.00   0.0  0
 PKT  CONST_29  H20   C20  C19  C18   180.00   0.0  0
 PKT  CONST_30  H23   C23  C18  C19   180.00   0.0  0
 PKT  CONST_31  H21   C21  C20  C19   180.00   0.0  0
 PKT  CONST_32  H19   C19  C20  C21   180.00   0.0  0
 PKT  CONST_33  HN27  N27  C26  C25   180.00   0.0  0
 PKT  CONST_34  H32   C32  C33  C25     0.00   0.0  0
 PKT  CONST_35  H29   C29  C28  N27     0.00   0.0  0
 PKT  CONST_36  H26   C26  N27  C28   180.00   0.0  0
 PKT  CONST_37  H30   C30  C29  C28   180.00   0.0  0
 PKT  CONST_38  H31   C31  C30  C29   180.00   0.0  0
 PKT  CONST_39  C17   N16  C14  C13   180.00   0.0  0
 PKT  CONST_40  C17   N16  C14  O15     0.00   0.0  0
 PKT  CONST_41  HN16  N16  C14  C13     0.00   0.0  0
 PKT  Var_01    C26   C25  C24  C09   -83.92  30.0  2
 PKT  Var_02    C19   C18  C17  N16    59.60  30.0  2
 PKT  Var_03    C18   C17  N16  C14  -104.33  30.0  3
 PKT  Var_04    O07   C06  O05  C02    -0.68  30.0  3
 PKT  Var_05    C09   N08  C06  O05  -179.62  30.0  2
 PKT  Var_06    C13   C12  S11  C10   170.43  30.0  3
 PKT  Var_07    C14   C13  C12  S11   177.92  30.0  3
 PKT  Var_08    O15   C14  C13  C12   -50.84  30.0  3
 PKT  Var_09    H03   C03  C02  C01    62.13  30.0  3
 PKT  Var_10    H04   C04  C02  C01    58.15  30.0  3
 PKT  Var_11    H01   C01  C02  C03    54.40  30.0  3
 PKT  Var_12    H10   C10  S11  C12    48.37  30.0  2

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
 PKT  chir_01  C09  N08  C10  C24  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
 PKT  plan-1  C17   0.020
 PKT  plan-1  C18   0.020
 PKT  plan-1  C19   0.020
 PKT  plan-1  C20   0.020
 PKT  plan-1  C21   0.020
 PKT  plan-1  N22   0.020
 PKT  plan-1  C23   0.020
 PKT  plan-1  H19   0.020
 PKT  plan-1  H20   0.020
 PKT  plan-1  H21   0.020
 PKT  plan-1  H23   0.020
 PKT  plan-2  C24   0.020
 PKT  plan-2  C25   0.020
 PKT  plan-2  C26   0.020
 PKT  plan-2  N27   0.020
 PKT  plan-2  C28   0.020
 PKT  plan-2  C29   0.020
 PKT  plan-2  C30   0.020
 PKT  plan-2  C31   0.020
 PKT  plan-2  C32   0.020
 PKT  plan-2  C33   0.020
 PKT  plan-2  H26   0.020
 PKT  plan-2  HN27  0.020
 PKT  plan-2  H29   0.020
 PKT  plan-2  H30   0.020
 PKT  plan-2  H31   0.020
 PKT  plan-2  H32   0.020
 PKT  plan-3  C13   0.020
 PKT  plan-3  C14   0.020
 PKT  plan-3  O15   0.020
 PKT  plan-3  N16   0.020
 PKT  plan-3  C17   0.020
 PKT  plan-3  HN16  0.020
 PKT  plan-4  O05   0.020
 PKT  plan-4  C06   0.020
 PKT  plan-4  O07   0.020
 PKT  plan-4  N08   0.020

