# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 14:25:24 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: N~2~-(benzylsulfonyl)-D-arginyl-N-(4-carbamimidoylbenzyl)glycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)NCCC[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc2ccc(cc2)C(N)=N
#
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
 PMJ  PMJ  N~2~-(benzylsulfonyl)-D-arginyl-N-(4-carbamimidoylbenzyl)glycinamide  peptide  68  36  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_PMJ
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
 PMJ  C7    C  CH2   0  -0.696   3.5806   1.6364   0.5285
 PMJ  S8    S  S     0   1.367   2.7266   1.2996  -1.0158
 PMJ  C4    C  CR6   0   0.108   3.4826   3.0935   0.8527
 PMJ  C5    C  CR16  0  -0.278   4.4320   3.9863   0.3632
 PMJ  C6    C  CR16  0  -0.242   4.3316   5.3412   0.6448
 PMJ  C1    C  CR16  0  -0.260   3.2758   5.8164   1.4119
 PMJ  C2    C  CR16  0  -0.242   2.3235   4.9307   1.8996
 PMJ  C3    C  CR16  0  -0.279   2.4245   3.5760   1.6177
 PMJ  O10   O  OS    0  -0.660   3.4633   1.9294  -2.1010
 PMJ  O9    O  OS    0  -0.655   1.3185   1.6251  -0.8243
 PMJ  N11   N  NC1   0  -0.724   2.9056  -0.3391  -1.1684
 PMJ  C12   C  CH1   0  -0.234   1.7839  -1.1945  -0.8281
 PMJ  C30   C  CH2   0  -0.433   2.2610  -2.6456  -0.7367
 PMJ  C31   C  CH2   0  -0.449   3.3351  -2.8574   0.3210
 PMJ  C32   C  CH2   0  -0.256   3.7393  -4.3209   0.4095
 PMJ  N33   N  NH1   0  -0.632   4.7554  -4.4943   1.4303
 PMJ  C34   C  C     0   0.517   5.3575  -5.7032   1.6892
 PMJ  N35   N  NH2   0  -0.826   5.4573  -6.5521   0.6123
 PMJ  N37   N  N     0  -0.715   5.7541  -5.9571   2.8830
 PMJ  C13   C  C     0   0.576   0.6740  -1.0841  -1.8748
 PMJ  O14   O  O     0  -0.490   0.9286  -0.8405  -3.0443
 PMJ  N15   N  NH1   0  -0.644  -0.5592  -1.3280  -1.4236
 PMJ  C16   C  CH2   0  -0.372  -1.7067  -1.3178  -2.2867
 PMJ  C17   C  C     0   0.529  -2.9625  -1.5775  -1.4730
 PMJ  O18   O  O     0  -0.478  -2.9309  -1.7583  -0.2660
 PMJ  N19   N  NH1   0  -0.633  -4.0939  -1.5903  -2.1881
 PMJ  C20   C  CH2   0  -0.359  -5.3853  -1.7917  -1.5729
 PMJ  C21   C  CR6   0   0.111  -5.8209  -0.6420  -0.6989
 PMJ  C26   C  CR16  0  -0.292  -6.3682  -0.8787   0.5545
 PMJ  C25   C  CR16  0  -0.279  -6.8024   0.1702   1.3532
 PMJ  C24   C  CR6   0   0.034  -6.6944   1.4866   0.9131
 PMJ  C27   C  C     0   0.332  -7.1538   2.6336   1.7432
 PMJ  N28   N  N     0  -0.652  -7.5007   3.7151   1.1572
 PMJ  N29   N  NH2   0  -0.823  -7.2097   2.3951   3.0871
 PMJ  C23   C  CR16  0  -0.262  -6.1514   1.7236  -0.3493
 PMJ  C22   C  CR16  0  -0.276  -5.7178   0.6751  -1.1413
 PMJ  H7    H  HCH2  0   0.324   4.6098   1.3050   0.3875
 PMJ  H7A   H  HCH2  0   0.318   3.1153   1.0083   1.2902
 PMJ  H5    H  HCR6  0   0.258   5.2619   3.6204  -0.2284
 PMJ  H6    H  HCR6  0   0.260   5.0786   6.0260   0.2652
 PMJ  H1    H  HCR6  0   0.261   3.1982   6.8727   1.6340
 PMJ  H2    H  HCR6  0   0.260   1.5001   5.2955   2.4997
 PMJ  H3    H  HCR6  0   0.257   1.6831   2.8898   2.0078
 PMJ  HN11  H  HNC1  0   0.413   3.3618  -0.5796  -2.0426
 PMJ  H12   H  HCH1  0   0.283   1.4050  -0.8973   0.1537
 PMJ  H30   H  HCH2  0   0.256   1.3939  -3.2714  -0.5100
 PMJ  H30A  H  HCH2  0   0.246   2.6287  -2.9659  -1.7165
 PMJ  H31   H  HCH2  0   0.243   4.2165  -2.2552   0.0932
 PMJ  H31A  H  HCH2  0   0.231   2.9603  -2.5190   1.2928
 PMJ  H32   H  HCH2  0   0.220   2.8538  -4.9402   0.6020
 PMJ  H32A  H  HCH2  0   0.227   4.1313  -4.6257  -0.5628
 PMJ  HN33  H  HNH1  0   0.371   4.5555  -4.0016   2.2886
 PMJ  HN35  H  HNH2  0   0.387   5.5496  -6.1346  -0.3002
 PMJ  HN3A  H  HNH2  0   0.389   6.0924  -7.3242   0.7360
 PMJ  HN37  H  H     0   0.314   6.2633  -6.8327   2.9145
 PMJ  HN15  H  HNH1  0   0.403  -0.7247  -1.4840  -0.4399
 PMJ  H16   H  HCH2  0   0.281  -1.8042  -0.3549  -2.7973
 PMJ  H16A  H  HCH2  0   0.282  -1.6217  -2.0798  -3.0670
 PMJ  HN19  H  HNH1  0   0.414  -4.0540  -1.4387  -3.1827
 PMJ  H20   H  HCH2  0   0.282  -6.1028  -1.9273  -2.3826
 PMJ  H20A  H  HCH2  0   0.262  -5.3862  -2.7172  -0.9936
 PMJ  H26   H  HCR6  0   0.254  -6.4612  -1.8954   0.9169
 PMJ  H25   H  HCR6  0   0.257  -7.2367  -0.0567   2.3184
 PMJ  HN28  H  H     0   0.323  -7.7622   4.4285   1.8324
 PMJ  HN29  H  HNH2  0   0.394  -6.5707   1.7241   3.4808
 PMJ  HN2A  H  HNH2  0   0.391  -7.3852   3.1842   3.6889
 PMJ  H23   H  HCR6  0   0.253  -6.0637   2.7410  -0.7058
 PMJ  H22   H  HCR6  0   0.251  -5.2900   0.8896  -2.1133

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
 PMJ  C6   C1    aromatic  1.389  0.020  1.389
 PMJ  C1   C2    aromatic  1.389  0.020  1.389
 PMJ  C1   H1    single    0.930  0.020  1.080
 PMJ  C2   C3    aromatic  1.387  0.020  1.387
 PMJ  C2   H2    single    0.930  0.020  1.080
 PMJ  C4   C3    aromatic  1.392  0.020  1.392
 PMJ  C3   H3    single    0.930  0.020  1.080
 PMJ  C5   C4    aromatic  1.392  0.020  1.392
 PMJ  C4   C7    single    1.496  0.020  1.496
 PMJ  C6   C5    aromatic  1.387  0.020  1.387
 PMJ  C5   H5    single    0.930  0.020  1.080
 PMJ  C6   H6    single    0.930  0.020  1.080
 PMJ  C7   S8    single    1.797  0.020  1.797
 PMJ  C7   H7    single    0.970  0.020  1.090
 PMJ  C7   H7A   single    0.970  0.020  1.090
 PMJ  O10  S8    double    1.455  0.020  1.455
 PMJ  S8   N11   single    1.656  0.020  1.656
 PMJ  S8   O9    double    1.458  0.020  1.458
 PMJ  C12  N11   single    1.451  0.020  1.451
 PMJ  N11  HN11  single    0.890  0.020  1.040
 PMJ  C13  C12   single    1.530  0.020  1.530
 PMJ  C12  C30   single    1.530  0.020  1.530
 PMJ  C12  H12   single    0.970  0.020  1.090
 PMJ  N15  C13   single    1.336  0.020  1.336
 PMJ  C13  O14   double    1.221  0.020  1.221
 PMJ  C16  N15   single    1.436  0.020  1.436
 PMJ  N15  HN15  single    0.860  0.020  1.020
 PMJ  C17  C16   single    1.519  0.020  1.519
 PMJ  C16  H16   single    0.970  0.020  1.090
 PMJ  C16  H16A  single    0.970  0.020  1.090
 PMJ  N19  C17   single    1.339  0.020  1.339
 PMJ  C17  O18   double    1.221  0.020  1.221
 PMJ  C20  N19   single    1.445  0.020  1.445
 PMJ  N19  HN19  single    0.860  0.020  1.020
 PMJ  C20  C21   single    1.508  0.020  1.508
 PMJ  C20  H20   single    0.970  0.020  1.090
 PMJ  C20  H20A  single    0.970  0.020  1.090
 PMJ  C22  C21   aromatic  1.393  0.020  1.393
 PMJ  C21  C26   aromatic  1.388  0.020  1.388
 PMJ  C22  C23   aromatic  1.384  0.020  1.384
 PMJ  C22  H22   single    0.930  0.020  1.080
 PMJ  C23  C24   aromatic  1.395  0.020  1.395
 PMJ  C23  H23   single    0.930  0.020  1.080
 PMJ  C24  C25   aromatic  1.392  0.020  1.392
 PMJ  C24  C27   single    1.489  0.020  1.489
 PMJ  C26  C25   aromatic  1.388  0.020  1.388
 PMJ  C25  H25   single    0.930  0.020  1.080
 PMJ  C26  H26   single    0.930  0.020  1.080
 PMJ  N28  C27   double    1.278  0.020  1.278
 PMJ  C27  N29   single    1.366  0.020  1.366
 PMJ  N28  HN28  single    0.890  0.020  1.040
 PMJ  N29  HN29  single    0.890  0.020  1.040
 PMJ  N29  HN2A  single    0.890  0.020  1.040
 PMJ  C31  C30   single    1.522  0.020  1.522
 PMJ  C30  H30   single    0.970  0.020  1.090
 PMJ  C30  H30A  single    0.970  0.020  1.090
 PMJ  C31  C32   single    1.521  0.020  1.521
 PMJ  C31  H31   single    0.970  0.020  1.090
 PMJ  C31  H31A  single    0.970  0.020  1.090
 PMJ  C32  N33   single    1.451  0.020  1.451
 PMJ  C32  H32   single    0.970  0.020  1.090
 PMJ  C32  H32A  single    0.970  0.020  1.090
 PMJ  N33  C34   single    1.375  0.020  1.375
 PMJ  N33  HN33  single    0.890  0.020  1.040
 PMJ  C34  N37   double    1.283  0.020  1.283
 PMJ  C34  N35   single    1.375  0.020  1.375
 PMJ  N35  HN35  single    0.890  0.020  1.040
 PMJ  N35  HN3A  single    0.890  0.020  1.040
 PMJ  N37  HN37  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
 PMJ  H7A   C7   H7    108.52  3.000
 PMJ  H7A   C7   C4    112.42  3.000
 PMJ  H7    C7   C4    112.70  3.000
 PMJ  H7A   C7   S8    106.82  3.000
 PMJ  H7    C7   S8    106.30  3.000
 PMJ  C4    C7   S8    109.74  3.000
 PMJ  N11   S8   O9    109.73  3.000
 PMJ  O9    S8   O10   119.37  3.000
 PMJ  N11   S8   O10   107.76  3.000
 PMJ  O9    S8   C7    107.72  3.000
 PMJ  N11   S8   C7    102.32  3.000
 PMJ  O10   S8   C7    108.62  3.000
 PMJ  C3    C4   C5    119.29  3.000
 PMJ  C5    C4   C7    120.25  3.000
 PMJ  C3    C4   C7    120.44  3.000
 PMJ  H5    C5   C6    119.76  3.000
 PMJ  H5    C5   C4    119.87  3.000
 PMJ  C6    C5   C4    120.37  3.000
 PMJ  H6    C6   C1    120.14  3.000
 PMJ  H6    C6   C5    119.79  3.000
 PMJ  C1    C6   C5    120.08  3.000
 PMJ  H1    C1   C2    120.08  3.000
 PMJ  H1    C1   C6    120.12  3.000
 PMJ  C2    C1   C6    119.80  3.000
 PMJ  H2    C2   C3    119.81  3.000
 PMJ  H2    C2   C1    120.10  3.000
 PMJ  C3    C2   C1    120.09  3.000
 PMJ  H3    C3   C2    119.71  3.000
 PMJ  H3    C3   C4    119.92  3.000
 PMJ  C2    C3   C4    120.36  3.000
 PMJ  HN11  N11  C12   114.19  3.000
 PMJ  HN11  N11  S8    111.25  3.000
 PMJ  C12   N11  S8    118.58  3.000
 PMJ  H12   C12  C13   110.08  3.000
 PMJ  H12   C12  C30   108.19  3.000
 PMJ  C13   C12  C30   109.61  3.000
 PMJ  H12   C12  N11   108.55  3.000
 PMJ  C30   C12  N11   109.39  3.000
 PMJ  C13   C12  N11   110.97  3.000
 PMJ  H30A  C30  H30   106.53  3.000
 PMJ  H30A  C30  C31   110.13  3.000
 PMJ  H30   C30  C31   109.63  3.000
 PMJ  H30A  C30  C12   109.20  3.000
 PMJ  H30   C30  C12   107.94  3.000
 PMJ  C31   C30  C12   113.17  3.000
 PMJ  H31A  C31  H31   106.93  3.000
 PMJ  H31A  C31  C32   109.67  3.000
 PMJ  H31   C31  C32   109.17  3.000
 PMJ  H31A  C31  C30   109.39  3.000
 PMJ  H31   C31  C30   110.37  3.000
 PMJ  C32   C31  C30   111.21  3.000
 PMJ  H32A  C32  H32   106.75  3.000
 PMJ  H32A  C32  N33   109.99  3.000
 PMJ  H32   C32  N33   111.98  3.000
 PMJ  H32A  C32  C31   108.19  3.000
 PMJ  H32   C32  C31   109.80  3.000
 PMJ  N33   C32  C31   110.01  3.000
 PMJ  HN33  N33  C34   110.84  3.000
 PMJ  HN33  N33  C32   113.65  3.000
 PMJ  C34   N33  C32   122.97  3.000
 PMJ  N37   C34  N35   125.73  3.000
 PMJ  N35   C34  N33   115.29  3.000
 PMJ  N37   C34  N33   118.97  3.000
 PMJ  HN3A  N35  HN35  111.78  3.000
 PMJ  HN3A  N35  C34   115.01  3.000
 PMJ  HN35  N35  C34   117.39  3.000
 PMJ  HN37  N37  C34   110.80  3.000
 PMJ  N15   C13  O14   123.53  3.000
 PMJ  O14   C13  C12   121.22  3.000
 PMJ  N15   C13  C12   115.19  3.000
 PMJ  HN15  N15  C16   117.11  3.000
 PMJ  HN15  N15  C13   120.58  3.000
 PMJ  C16   N15  C13   122.24  3.000
 PMJ  H16A  C16  H16   106.68  3.000
 PMJ  H16A  C16  C17   109.11  3.000
 PMJ  H16   C16  C17   109.07  3.000
 PMJ  H16A  C16  N15   111.20  3.000
 PMJ  H16   C16  N15   110.98  3.000
 PMJ  C17   C16  N15   109.73  3.000
 PMJ  N19   C17  O18   123.28  3.000
 PMJ  O18   C17  C16   122.25  3.000
 PMJ  N19   C17  C16   114.48  3.000
 PMJ  HN19  N19  C20   118.50  3.000
 PMJ  HN19  N19  C17   119.52  3.000
 PMJ  C20   N19  C17   121.97  3.000
 PMJ  H20A  C20  H20   106.74  3.000
 PMJ  H20A  C20  C21   109.78  3.000
 PMJ  H20   C20  C21   109.58  3.000
 PMJ  H20A  C20  N19   110.18  3.000
 PMJ  H20   C20  N19   106.82  3.000
 PMJ  C21   C20  N19   113.49  3.000
 PMJ  C22   C21  C26   118.50  3.000
 PMJ  C26   C21  C20   120.47  3.000
 PMJ  C22   C21  C20   121.01  3.000
 PMJ  H26   C26  C25   119.33  3.000
 PMJ  H26   C26  C21   119.74  3.000
 PMJ  C25   C26  C21   120.93  3.000
 PMJ  H25   C25  C24   120.74  3.000
 PMJ  H25   C25  C26   118.70  3.000
 PMJ  C24   C25  C26   120.56  3.000
 PMJ  C23   C24  C27   119.61  3.000
 PMJ  C27   C24  C25   121.90  3.000
 PMJ  C23   C24  C25   118.49  3.000
 PMJ  N29   C27  N28   126.00  3.000
 PMJ  N29   C27  C24   115.26  3.000
 PMJ  N28   C27  C24   118.70  3.000
 PMJ  HN28  N28  C27   111.05  3.000
 PMJ  HN2A  N29  HN29  113.51  3.000
 PMJ  HN2A  N29  C27   117.25  3.000
 PMJ  HN29  N29  C27   118.37  3.000
 PMJ  H23   C23  C22   119.91  3.000
 PMJ  H23   C23  C24   119.32  3.000
 PMJ  C22   C23  C24   120.76  3.000
 PMJ  H22   C22  C23   119.16  3.000
 PMJ  H22   C22  C21   120.09  3.000
 PMJ  C23   C22  C21   120.75  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
 PMJ  CONST_01  C1    C2   C3   C4      0.00   0.0  0
 PMJ  CONST_02  C1    C6   C5   C4      0.00   0.0  0
 PMJ  CONST_03  C2    C3   C4   C5      0.00   0.0  0
 PMJ  CONST_04  C2    C1   C6   C5      0.00   0.0  0
 PMJ  CONST_05  C3    C2   C1   C6      0.00   0.0  0
 PMJ  CONST_06  C3    C4   C5   C6      0.00   0.0  0
 PMJ  CONST_07  C24   C23  C22  C21     0.00   0.0  0
 PMJ  CONST_08  C24   C25  C26  C21     0.00   0.0  0
 PMJ  CONST_09  C23   C22  C21  C26     0.00   0.0  0
 PMJ  CONST_10  C23   C24  C25  C26     0.00   0.0  0
 PMJ  CONST_11  C22   C23  C24  C25     0.00   0.0  0
 PMJ  CONST_12  C22   C21  C26  C25     0.00   0.0  0
 PMJ  CONST_13  C2    C3   C4   C7    180.00   0.0  0
 PMJ  CONST_14  C6    C5   C4   C7    180.00   0.0  0
 PMJ  CONST_15  C23   C22  C21  C20   180.00   0.0  0
 PMJ  CONST_16  C25   C26  C21  C20   180.00   0.0  0
 PMJ  CONST_17  C27   C24  C25  C26   180.00   0.0  0
 PMJ  CONST_18  C22   C23  C24  C27   180.00   0.0  0
 PMJ  CONST_19  H2    C2   C3   C4    180.00   0.0  0
 PMJ  CONST_20  H6    C6   C5   C4    180.00   0.0  0
 PMJ  CONST_21  H3    C3   C4   C5    180.00   0.0  0
 PMJ  CONST_22  H1    C1   C6   C5    180.00   0.0  0
 PMJ  CONST_23  H5    C5   C6   C1    180.00   0.0  0
 PMJ  CONST_24  H23   C23  C22  C21   180.00   0.0  0
 PMJ  CONST_25  H25   C25  C26  C21   180.00   0.0  0
 PMJ  CONST_26  H22   C22  C21  C26   180.00   0.0  0
 PMJ  CONST_27  H26   C26  C25  C24   180.00   0.0  0
 PMJ  CONST_28  HN28  N28  C27  C24   180.00   0.0  0
 PMJ  CONST_30  HN2A  N29  C27  C24   180.00   0.0  0
 PMJ  CONST_31  C16   N15  C13  C12   180.00   0.0  0
 PMJ  CONST_32  C16   N15  C13  O14     0.00   0.0  0
 PMJ  CONST_33  C20   N19  C17  C16   180.00   0.0  0
 PMJ  CONST_34  C20   N19  C17  O18     0.00   0.0  0
 PMJ  CONST_37  HN15  N15  C13  C12     0.00   0.0  0
 PMJ  CONST_38  HN19  N19  C17  C16     0.00   0.0  0
 PMJ  CONST_39  HN37  N37  C34  N33   180.00   0.0  0
 PMJ  CONST_41  HN3A  N35  C34  N33   180.00   0.0  0
 PMJ  CONST_42  HN33  N33  C34  N35   180.00   0.0  0
 PMJ  Var_01    C3    C4   C7   S8     90.35  30.0  2
 PMJ  Var_02    C22   C21  C20  N19    46.75  30.0  2
 PMJ  Var_03    N28   C27  C24  C25  -154.17  30.0  2
 PMJ  Var_04    O10   S8   C7   C4     67.97  30.0  3
 PMJ  Var_05    C21   C20  N19  C17    68.60  30.0  2
 PMJ  Var_06    C12   N11  S8   C7    101.72  30.0  3
 PMJ  Var_07    C32   C31  C30  C12   177.90  30.0  1
 PMJ  Var_08    N33   C32  C31  C30  -179.59  30.0  3
 PMJ  Var_09    C34   N33  C32  C31  -176.80  30.0  3
 PMJ  Var_10    C17   C16  N15  C13  -177.88  30.0  2
 PMJ  Var_11    N19   C17  C16  N15  -179.91  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
 PMJ  chir_01  C12  N11  C13  C30  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
 PMJ  plan-1  C7    0.020
 PMJ  plan-1  C4    0.020
 PMJ  plan-1  C5    0.020
 PMJ  plan-1  C6    0.020
 PMJ  plan-1  C1    0.020
 PMJ  plan-1  C2    0.020
 PMJ  plan-1  C3    0.020
 PMJ  plan-1  H5    0.020
 PMJ  plan-1  H6    0.020
 PMJ  plan-1  H1    0.020
 PMJ  plan-1  H2    0.020
 PMJ  plan-1  H3    0.020
 PMJ  plan-2  C20   0.020
 PMJ  plan-2  C21   0.020
 PMJ  plan-2  C26   0.020
 PMJ  plan-2  C25   0.020
 PMJ  plan-2  C24   0.020
 PMJ  plan-2  C27   0.020
 PMJ  plan-2  C23   0.020
 PMJ  plan-2  C22   0.020
 PMJ  plan-2  H26   0.020
 PMJ  plan-2  H25   0.020
 PMJ  plan-2  H23   0.020
 PMJ  plan-2  H22   0.020
 PMJ  plan-3  C12   0.020
 PMJ  plan-3  C13   0.020
 PMJ  plan-3  O14   0.020
 PMJ  plan-3  N15   0.020
 PMJ  plan-3  C16   0.020
 PMJ  plan-3  HN15  0.020
 PMJ  plan-4  C16   0.020
 PMJ  plan-4  C17   0.020
 PMJ  plan-4  O18   0.020
 PMJ  plan-4  N19   0.020
 PMJ  plan-4  C20   0.020
 PMJ  plan-4  HN19  0.020
 PMJ  plan-5  C32   0.020
 PMJ  plan-5  N33   0.020
 PMJ  plan-5  C34   0.020
 PMJ  plan-5  N35   0.020
 PMJ  plan-5  N37   0.020
 PMJ  plan-5  HN33  0.020
 PMJ  plan-5  HN35  0.020
 PMJ  plan-5  HN3A  0.020
 PMJ  plan-5  HN37  0.020
 PMJ  plan-6  C24   0.020
 PMJ  plan-6  C27   0.020
 PMJ  plan-6  N28   0.020
 PMJ  plan-6  N29   0.020
 PMJ  plan-6  HN28  0.020
 PMJ  plan-6  HN29  0.020
 PMJ  plan-6  HN2A  0.020

