# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 11:00:51 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: O-benzyl-N-(benzylsulfonyl)-D-seryl-N-[(4-carbamimidoylphenyl)methyl]glycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](COCc2ccccc2)N[S](=O)(=O)Cc3ccccc3)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
 6PK  6PK  O-benzyl-N-(benzylsulfonyl)-D-seryl-N-[(4-carbamimidoylphenyl)methyl]glycinamide  ligand  69  38  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6PK
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
 6PK  C1   C  CR16  0  -0.260    7.5435   4.5088  -0.1018
 6PK  C2   C  CR16  0  -0.242    6.3844   4.6204   0.6553
 6PK  C3   C  CR16  0  -0.281    5.5219   3.5394   0.7690
 6PK  C12  C  CH1   0  -0.287    1.6831  -0.1393   0.0785
 6PK  C13  C  C     0   0.591    0.3563  -0.5717  -0.5606
 6PK  C16  C  CH2   0  -0.374   -2.0245  -0.8357  -0.1611
 6PK  C20  C  CH2   0  -0.358   -5.4018  -0.6529   1.5367
 6PK  C21  C  CR6   0   0.104   -6.3567   0.3707   0.9732
 6PK  C22  C  CR16  0  -0.281   -5.8976   1.5169   0.3334
 6PK  C24  C  CR6   0   0.034   -8.1636   2.2795  -0.0200
 6PK  C27  C  C     0   0.331   -9.1415   3.2781  -0.5324
 6PK  N29  N  NH2   0  -0.822   -8.6831   4.0785  -1.5405
 6PK  C30  C  CH2   0  -0.131    2.0645  -1.1217   1.1794
 6PK  C32  C  CH2   0  -0.158    2.4445  -3.4229   1.4866
 6PK  C33  C  CR6   0   0.037    2.3514  -4.7450   0.7775
 6PK  C34  C  CR16  0  -0.301    1.4952  -4.9318  -0.3051
 6PK  C35  C  CR16  0  -0.240    1.3988  -6.1753  -0.9163
 6PK  C4   C  CR6   0   0.123    5.8161   2.3354   0.1353
 6PK  S8   S  S     0   1.367    3.6821   1.2426  -1.1124
 6PK  N11  N  NC1   0  -0.728    2.6976  -0.0527  -0.9477
 6PK  O31  O  O2    0  -0.483    2.1487  -2.3867   0.5874
 6PK  C38  C  CR16  0  -0.296    3.1059  -5.8226   1.2328
 6PK  C37  C  CR16  0  -0.242    3.0047  -7.0671   0.6264
 6PK  C36  C  CR16  0  -0.269    2.1493  -7.2476  -0.4527
 6PK  N15  N  NH1   0  -0.650   -0.7068  -0.4315   0.2401
 6PK  C17  C  C     0   0.523   -3.0218  -0.4843   0.9305
 6PK  N19  N  NH1   0  -0.627   -4.2681  -0.9085   0.6815
 6PK  C26  C  CR16  0  -0.296   -7.7304   0.1940   1.1127
 6PK  C25  C  CR16  0  -0.259   -8.6228   1.1376   0.6308
 6PK  N28  N  N     0  -0.651  -10.2906   3.3501   0.0216
 6PK  C23  C  CR16  0  -0.274   -6.7883   2.4582  -0.1593
 6PK  O18  O  O     0  -0.485   -2.6927   0.1382   1.9286
 6PK  O14  O  O     0  -0.478    0.2908  -1.0259  -1.6882
 6PK  O10  O  OS    0  -0.661    2.8711   2.4359  -0.9222
 6PK  O9   O  OS    0  -0.660    4.4068   1.0522  -2.3577
 6PK  C5   C  CR16  0  -0.278    6.9780   2.2297  -0.6241
 6PK  C6   C  CR16  0  -0.242    7.8402   3.3106  -0.7388
 6PK  H1   H  HCR6  0   0.261    8.2158   5.3520  -0.1917
 6PK  H2   H  HCR6  0   0.260    6.1508   5.5503   1.1574
 6PK  H3   H  HCR6  0   0.257    4.6210   3.6283   1.3635
 6PK  H4   H  HCH2  0   0.323    5.3847   0.2169   0.1569
 6PK  H5   H  HCH2  0   0.318    4.3023   1.1940   1.1664
 6PK  H6   H  HCH1  0   0.316    1.5521   0.8452   0.5347
 6PK  H7   H  HCH2  0   0.283   -2.3277  -0.3332  -1.0849
 6PK  H8   H  HCH2  0   0.281   -2.0665  -1.9104  -0.3602
 6PK  H9   H  HCH2  0   0.276   -5.0290  -0.3180   2.5051
 6PK  H10  H  HCH2  0   0.274   -5.9307  -1.5907   1.7140
 6PK  H11  H  HCR6  0   0.255   -4.8356   1.6905   0.2143
 6PK  H12  H  HNH2  0   0.395   -7.9852   3.7074  -2.1643
 6PK  H13  H  HNH2  0   0.391   -9.3565   4.6709  -2.0001
 6PK  H14  H  HCH2  0   0.234    3.0207  -0.8215   1.6283
 6PK  H15  H  HCH2  0   0.230    1.3154  -1.0998   1.9818
 6PK  H16  H  HCH2  0   0.228    1.7371  -3.4094   2.3287
 6PK  H17  H  HCH2  0   0.225    3.4465  -3.2972   1.9185
 6PK  H18  H  HCR6  0   0.253    0.9047  -4.1067  -0.6822
 6PK  H19  H  HCR6  0   0.255    0.7336  -6.3042  -1.7606
 6PK  H20  H  HNC1  0   0.420    3.0863  -0.9270  -1.2805
 6PK  H21  H  HCR6  0   0.252    3.7850  -5.6885   2.0670
 6PK  H22  H  HCR6  0   0.256    3.6023  -7.8925   0.9913
 6PK  H23  H  HCR6  0   0.255    2.0718  -8.2151  -0.9316
 6PK  H24  H  HNH1  0   0.404   -0.6205   0.0093   1.1445
 6PK  H25  H  HNH1  0   0.412   -4.4445  -1.4065  -0.1776
 6PK  H26  H  HCR6  0   0.256   -8.1102  -0.6977   1.5972
 6PK  H27  H  HCR6  0   0.255   -9.6870   0.9817   0.7444
 6PK  H28  H  H     0   0.324  -10.8757   4.0438  -0.4365
 6PK  H29  H  HCR6  0   0.258   -6.3948   3.3467  -0.6359
 6PK  H30  H  HCR6  0   0.258    7.2153   1.2960  -1.1186
 6PK  H31  H  HCR6  0   0.260    8.7438   3.2180  -1.3270
 6PK  C7   C  CH2   0  -0.720    4.8739   1.1776   0.2366

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
 6PK  C35  C36  aromatic  1.389  0.020  1.389
 6PK  C35  C34  aromatic  1.389  0.020  1.389
 6PK  C36  C37  aromatic  1.389  0.020  1.389
 6PK  C34  C33  aromatic  1.393  0.020  1.393
 6PK  C37  C38  aromatic  1.388  0.020  1.388
 6PK  C33  C38  aromatic  1.392  0.020  1.392
 6PK  C33  C32  single    1.503  0.020  1.503
 6PK  N15  C16  single    1.436  0.020  1.436
 6PK  N15  C13  single    1.338  0.020  1.338
 6PK  C30  O31  single    1.399  0.020  1.399
 6PK  C30  C12  single    1.524  0.020  1.524
 6PK  C16  C17  single    1.520  0.020  1.520
 6PK  C32  O31  single    1.404  0.020  1.404
 6PK  C12  C13  single    1.535  0.020  1.535
 6PK  C12  N11  single    1.446  0.020  1.446
 6PK  C13  O14  double    1.217  0.020  1.217
 6PK  C17  N19  single    1.340  0.020  1.340
 6PK  C17  O18  double    1.222  0.020  1.222
 6PK  N19  C20  single    1.443  0.020  1.443
 6PK  N11  S8   single    1.635  0.020  1.635
 6PK  O10  S8   double    1.455  0.020  1.455
 6PK  C20  C21  single    1.509  0.020  1.509
 6PK  S8   C7   single    1.801  0.020  1.801
 6PK  S8   O9   double    1.453  0.020  1.453
 6PK  C7   C4   single    1.496  0.020  1.496
 6PK  C5   C4   aromatic  1.392  0.020  1.392
 6PK  C5   C6   aromatic  1.387  0.020  1.387
 6PK  C21  C26  aromatic  1.392  0.020  1.392
 6PK  C21  C22  aromatic  1.391  0.020  1.391
 6PK  C4   C3   aromatic  1.392  0.020  1.392
 6PK  C6   C1   aromatic  1.389  0.020  1.389
 6PK  C26  C25  aromatic  1.385  0.020  1.385
 6PK  C22  C23  aromatic  1.386  0.020  1.386
 6PK  C3   C2   aromatic  1.388  0.020  1.388
 6PK  C25  C24  aromatic  1.392  0.020  1.392
 6PK  C1   C2   aromatic  1.389  0.020  1.389
 6PK  C23  C24  aromatic  1.394  0.020  1.394
 6PK  C24  C27  single    1.489  0.020  1.489
 6PK  C27  N28  double    1.278  0.020  1.278
 6PK  C27  N29  single    1.366  0.020  1.366
 6PK  C1   H1   single    0.930  0.020  1.080
 6PK  C2   H2   single    0.930  0.020  1.080
 6PK  C3   H3   single    0.930  0.020  1.080
 6PK  C7   H4   single    0.970  0.020  1.090
 6PK  C7   H5   single    0.970  0.020  1.090
 6PK  C12  H6   single    0.970  0.020  1.090
 6PK  C16  H7   single    0.970  0.020  1.090
 6PK  C16  H8   single    0.970  0.020  1.090
 6PK  C20  H9   single    0.970  0.020  1.090
 6PK  C20  H10  single    0.970  0.020  1.090
 6PK  C22  H11  single    0.930  0.020  1.080
 6PK  N29  H12  single    0.890  0.020  1.040
 6PK  N29  H13  single    0.890  0.020  1.040
 6PK  C30  H14  single    0.970  0.020  1.090
 6PK  C30  H15  single    0.970  0.020  1.090
 6PK  C32  H16  single    0.970  0.020  1.090
 6PK  C32  H17  single    0.970  0.020  1.090
 6PK  C34  H18  single    0.930  0.020  1.080
 6PK  C35  H19  single    0.930  0.020  1.080
 6PK  N11  H20  single    0.890  0.020  1.040
 6PK  C38  H21  single    0.930  0.020  1.080
 6PK  C37  H22  single    0.930  0.020  1.080
 6PK  C36  H23  single    0.930  0.020  1.080
 6PK  N15  H24  single    0.860  0.020  1.020
 6PK  N19  H25  single    0.860  0.020  1.020
 6PK  C26  H26  single    0.930  0.020  1.080
 6PK  C25  H27  single    0.930  0.020  1.080
 6PK  N28  H28  single    0.890  0.020  1.040
 6PK  C23  H29  single    0.930  0.020  1.080
 6PK  C5   H30  single    0.930  0.020  1.080
 6PK  C6   H31  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
 6PK  H1   C1   C6   120.08  3.000
 6PK  H1   C1   C2   120.08  3.000
 6PK  C6   C1   C2   119.83  3.000
 6PK  H2   C2   C3   119.82  3.000
 6PK  H2   C2   C1   120.13  3.000
 6PK  C3   C2   C1   120.06  3.000
 6PK  H3   C3   C4   119.78  3.000
 6PK  H3   C3   C2   119.88  3.000
 6PK  C4   C3   C2   120.34  3.000
 6PK  H6   C12  N11  109.05  3.000
 6PK  H6   C12  C30  108.01  3.000
 6PK  N11  C12  C30  112.07  3.000
 6PK  H6   C12  C13  108.90  3.000
 6PK  N11  C12  C13  109.14  3.000
 6PK  C30  C12  C13  109.61  3.000
 6PK  O14  C13  N15  123.41  3.000
 6PK  O14  C13  C12  122.50  3.000
 6PK  N15  C13  C12  114.08  3.000
 6PK  H8   C16  H7   106.67  3.000
 6PK  H8   C16  C17  109.44  3.000
 6PK  H7   C16  C17  108.56  3.000
 6PK  H8   C16  N15  111.27  3.000
 6PK  H7   C16  N15  111.15  3.000
 6PK  C17  C16  N15  109.67  3.000
 6PK  H10  C20  H9   106.58  3.000
 6PK  H10  C20  N19  108.96  3.000
 6PK  H9   C20  N19  108.19  3.000
 6PK  H10  C20  C21  109.69  3.000
 6PK  H9   C20  C21  109.86  3.000
 6PK  N19  C20  C21  113.33  3.000
 6PK  C26  C21  C22  118.46  3.000
 6PK  C22  C21  C20  121.46  3.000
 6PK  C26  C21  C20  120.06  3.000
 6PK  H11  C22  C23  118.83  3.000
 6PK  H11  C22  C21  120.44  3.000
 6PK  C23  C22  C21  120.73  3.000
 6PK  C23  C24  C25  118.51  3.000
 6PK  C23  C24  C27  121.86  3.000
 6PK  C25  C24  C27  119.63  3.000
 6PK  N28  C27  N29  126.06  3.000
 6PK  N29  C27  C24  115.25  3.000
 6PK  N28  C27  C24  118.64  3.000
 6PK  H13  N29  H12  113.41  3.000
 6PK  H13  N29  C27  117.17  3.000
 6PK  H12  N29  C27  118.27  3.000
 6PK  H15  C30  H14  106.85  3.000
 6PK  H15  C30  O31  111.61  3.000
 6PK  H14  C30  O31  111.57  3.000
 6PK  H15  C30  C12  110.14  3.000
 6PK  H14  C30  C12  109.69  3.000
 6PK  O31  C30  C12  106.99  3.000
 6PK  H17  C32  H16  106.51  3.000
 6PK  H17  C32  O31  111.08  3.000
 6PK  H16  C32  O31  110.24  3.000
 6PK  H17  C32  C33  110.04  3.000
 6PK  H16  C32  C33  109.40  3.000
 6PK  O31  C32  C33  109.52  3.000
 6PK  C38  C33  C34  118.92  3.000
 6PK  C38  C33  C32  119.54  3.000
 6PK  C34  C33  C32  121.51  3.000
 6PK  H18  C34  C35  119.42  3.000
 6PK  H18  C34  C33  120.26  3.000
 6PK  C35  C34  C33  120.31  3.000
 6PK  H19  C35  C36  120.04  3.000
 6PK  H19  C35  C34  119.51  3.000
 6PK  C36  C35  C34  120.46  3.000
 6PK  C5   C4   C7   120.25  3.000
 6PK  C5   C4   C3   119.37  3.000
 6PK  C7   C4   C3   120.35  3.000
 6PK  O9   S8   O10  119.82  3.000
 6PK  O9   S8   N11  106.42  3.000
 6PK  O10  S8   N11  107.51  3.000
 6PK  O9   S8   C7   107.89  3.000
 6PK  O10  S8   C7   107.48  3.000
 6PK  N11  S8   C7   107.12  3.000
 6PK  H20  N11  S8   114.81  3.000
 6PK  H20  N11  C12  116.79  3.000
 6PK  S8   N11  C12  122.78  3.000
 6PK  C32  O31  C30  114.15  3.000
 6PK  H21  C38  C37  119.53  3.000
 6PK  H21  C38  C33  119.70  3.000
 6PK  C37  C38  C33  120.77  3.000
 6PK  H22  C37  C36  120.19  3.000
 6PK  H22  C37  C38  119.74  3.000
 6PK  C36  C37  C38  120.06  3.000
 6PK  H23  C36  C37  120.27  3.000
 6PK  H23  C36  C35  120.25  3.000
 6PK  C37  C36  C35  119.47  3.000
 6PK  H24  N15  C16  116.85  3.000
 6PK  H24  N15  C13  120.91  3.000
 6PK  C16  N15  C13  122.17  3.000
 6PK  O18  C17  N19  124.32  3.000
 6PK  O18  C17  C16  121.87  3.000
 6PK  N19  C17  C16  113.81  3.000
 6PK  H25  N19  C17  118.51  3.000
 6PK  H25  N19  C20  117.06  3.000
 6PK  C17  N19  C20  124.38  3.000
 6PK  H26  C26  C25  119.35  3.000
 6PK  H26  C26  C21  119.69  3.000
 6PK  C25  C26  C21  120.96  3.000
 6PK  H27  C25  C26  119.94  3.000
 6PK  H27  C25  C24  119.47  3.000
 6PK  C26  C25  C24  120.58  3.000
 6PK  H28  N28  C27  111.14  3.000
 6PK  H29  C23  C24  120.53  3.000
 6PK  H29  C23  C22  118.71  3.000
 6PK  C24  C23  C22  120.75  3.000
 6PK  H30  C5   C6   119.86  3.000
 6PK  H30  C5   C4   119.83  3.000
 6PK  C6   C5   C4   120.30  3.000
 6PK  H31  C6   C5   119.81  3.000
 6PK  H31  C6   C1   120.10  3.000
 6PK  C5   C6   C1   120.09  3.000
 6PK  H5   C7   H4   108.71  3.000
 6PK  H5   C7   S8   106.92  3.000
 6PK  H4   C7   S8   106.67  3.000
 6PK  H5   C7   C4   112.07  3.000
 6PK  H4   C7   C4   112.43  3.000
 6PK  S8   C7   C4   109.76  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
 6PK  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 6PK  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 6PK  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 6PK  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 6PK  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 6PK  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 6PK  CONST_07  C24  C25  C26  C21     0.00   0.0  0
 6PK  CONST_08  C24  C23  C22  C21     0.00   0.0  0
 6PK  CONST_09  C25  C26  C21  C22     0.00   0.0  0
 6PK  CONST_10  C25  C24  C23  C22     0.00   0.0  0
 6PK  CONST_11  C36  C35  C34  C33     0.00   0.0  0
 6PK  CONST_12  C36  C37  C38  C33     0.00   0.0  0
 6PK  CONST_13  C37  C36  C35  C34     0.00   0.0  0
 6PK  CONST_14  C37  C38  C33  C34     0.00   0.0  0
 6PK  CONST_15  C38  C37  C36  C35     0.00   0.0  0
 6PK  CONST_16  C38  C33  C34  C35     0.00   0.0  0
 6PK  CONST_17  C23  C22  C21  C26     0.00   0.0  0
 6PK  CONST_18  C23  C24  C25  C26     0.00   0.0  0
 6PK  CONST_19  C7   C4   C3   C2    180.00   0.0  0
 6PK  CONST_20  C6   C5   C4   C7    180.00   0.0  0
 6PK  CONST_21  C25  C26  C21  C20   180.00   0.0  0
 6PK  CONST_22  C23  C22  C21  C20   180.00   0.0  0
 6PK  CONST_23  C27  C24  C23  C22   180.00   0.0  0
 6PK  CONST_24  C26  C25  C24  C27   180.00   0.0  0
 6PK  CONST_25  C35  C34  C33  C32   180.00   0.0  0
 6PK  CONST_26  C37  C38  C33  C32   180.00   0.0  0
 6PK  CONST_27  H30  C5   C6   C1    180.00   0.0  0
 6PK  CONST_28  H3   C3   C2   C1    180.00   0.0  0
 6PK  CONST_29  H31  C6   C1   C2    180.00   0.0  0
 6PK  CONST_30  H1   C1   C2   C3    180.00   0.0  0
 6PK  CONST_31  H27  C25  C26  C21   180.00   0.0  0
 6PK  CONST_32  H29  C23  C22  C21   180.00   0.0  0
 6PK  CONST_33  H26  C26  C21  C22   180.00   0.0  0
 6PK  CONST_34  H11  C22  C23  C24   180.00   0.0  0
 6PK  CONST_35  H19  C35  C34  C33   180.00   0.0  0
 6PK  CONST_36  H22  C37  C38  C33   180.00   0.0  0
 6PK  CONST_37  H23  C36  C35  C34   180.00   0.0  0
 6PK  CONST_38  H21  C38  C33  C34   180.00   0.0  0
 6PK  CONST_39  H2   C2   C3   C4    180.00   0.0  0
 6PK  CONST_40  H18  C34  C33  C38   180.00   0.0  0
 6PK  CONST_41  H28  N28  C27  C24   180.00   0.0  0
 6PK  CONST_43  H13  N29  C27  C24   180.00   0.0  0
 6PK  CONST_44  C16  N15  C13  C12   180.00   0.0  0
 6PK  CONST_45  O14  C13  N15  C16     0.00   0.0  0
 6PK  CONST_46  C20  N19  C17  C16   180.00   0.0  0
 6PK  CONST_47  O18  C17  N19  C20     0.00   0.0  0
 6PK  CONST_48  H24  N15  C13  C12     0.00   0.0  0
 6PK  CONST_49  H25  N19  C17  C16     0.00   0.0  0
 6PK  Var_01    S8   C7   C4   C3     89.94  30.0  2
 6PK  Var_02    N19  C20  C21  C22   -40.81  30.0  2
 6PK  Var_03    C25  C24  C27  N29  -157.26  30.0  2
 6PK  Var_04    O31  C32  C33  C34   -28.95  30.0  2
 6PK  Var_05    C17  N19  C20  C21   106.85  30.0  2
 6PK  Var_06    C33  C32  O31  C30   173.41  30.0  1
 6PK  Var_07    N11  S8   C7   C4    179.50  30.0  1
 6PK  Var_08    C12  N11  S8   C7     73.45  30.0  1
 6PK  Var_09    C17  C16  N15  C13  -177.13  30.0  3
 6PK  Var_10    N19  C17  C16  N15  -175.67  30.0  3
 6PK  Var_11    H14  C30  O31  C32    62.34  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
 6PK  chir_01  C12  C30  C13  N11  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
 6PK  plan-1  C20  0.020
 6PK  plan-1  C21  0.020
 6PK  plan-1  C22  0.020
 6PK  plan-1  C24  0.020
 6PK  plan-1  C27  0.020
 6PK  plan-1  C26  0.020
 6PK  plan-1  C25  0.020
 6PK  plan-1  C23  0.020
 6PK  plan-1  H11  0.020
 6PK  plan-1  H26  0.020
 6PK  plan-1  H27  0.020
 6PK  plan-1  H29  0.020
 6PK  plan-2  C32  0.020
 6PK  plan-2  C33  0.020
 6PK  plan-2  C34  0.020
 6PK  plan-2  C35  0.020
 6PK  plan-2  C38  0.020
 6PK  plan-2  C37  0.020
 6PK  plan-2  C36  0.020
 6PK  plan-2  H18  0.020
 6PK  plan-2  H19  0.020
 6PK  plan-2  H21  0.020
 6PK  plan-2  H22  0.020
 6PK  plan-2  H23  0.020
 6PK  plan-3  C1   0.020
 6PK  plan-3  C2   0.020
 6PK  plan-3  C3   0.020
 6PK  plan-3  C4   0.020
 6PK  plan-3  C5   0.020
 6PK  plan-3  C6   0.020
 6PK  plan-3  H1   0.020
 6PK  plan-3  H2   0.020
 6PK  plan-3  H3   0.020
 6PK  plan-3  H30  0.020
 6PK  plan-3  H31  0.020
 6PK  plan-3  C7   0.020
 6PK  plan-4  C12  0.020
 6PK  plan-4  C13  0.020
 6PK  plan-4  C16  0.020
 6PK  plan-4  N15  0.020
 6PK  plan-4  O14  0.020
 6PK  plan-4  H24  0.020
 6PK  plan-5  C16  0.020
 6PK  plan-5  C20  0.020
 6PK  plan-5  C17  0.020
 6PK  plan-5  N19  0.020
 6PK  plan-5  O18  0.020
 6PK  plan-5  H25  0.020
 6PK  plan-6  C24  0.020
 6PK  plan-6  C27  0.020
 6PK  plan-6  N29  0.020
 6PK  plan-6  N28  0.020
 6PK  plan-6  H12  0.020
 6PK  plan-6  H13  0.020
 6PK  plan-6  H28  0.020

