# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 06:56:02 2021
#   Inital geometry file: a 184 line input string
#   Ligand name: N-[(carboxymethyl)sulfonyl]-D-tryptophyl-N~1~-(4-carbamimidoylbenzyl)-L-glutamamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)CC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)N[S](=O)(=O)CC(O)=O)C(=O)NCc3ccc(cc3)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
 567  567  N-[(carboxymethyl)sulfonyl]-D-tryptophyl-N~1~-(4-carbamimidoylbenzyl)-L-glutamamide  ligand  72  41  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_567
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
 567  C4    C  CR56  0   0.003  39.7589   5.9111  12.4479
 567  C14   C  C     0   0.567  35.9593   7.1677   9.8049
 567  C5    C  CH1   0  -0.184  37.2415   6.3761  10.0400
 567  C6    C  CR16  0  -0.265  39.6330   5.1114  14.7029
 567  C11   C  CR16  0  -0.368  39.0605   5.8104  13.6590
 567  C7    C  CR16  0  -0.302  41.6069   4.5909  13.3863
 567  C8    C  C     0   0.572  33.6884   2.8436  10.4476
 567  C13   C  CR15  0  -0.061  40.5650   6.2877  10.3923
 567  N1    N  NH2   0  -0.823  31.1771   5.0184  15.5076
 567  N2    N  N     0  -0.653  31.9468   7.2019  15.9453
 567  N3    N  NH2   0  -0.804  35.8967  10.8035   4.2950
 567  N5    N  NH1   0  -0.633  35.6900   7.4691   8.5270
 567  C15   C  CH1   0  -0.187  34.4895   8.1878   8.1842
 567  C18   C  CH2   0  -0.461  34.4225   8.4213   6.6764
 567  C19   C  CH2   0  -0.578  35.5055   9.3783   6.1970
 567  C20   C  C     0   0.581  33.2534   7.4106   8.6475
 567  O5    O  O     0  -0.481  33.2090   6.1918   8.6128
 567  N6    N  NH1   0  -0.620  32.2239   8.1842   9.0181
 567  C21   C  CH2   0  -0.403  30.9846   7.6447   9.5366
 567  C16   C  CR16  0  -0.281  31.2630   5.9578  11.3912
 567  C17   C  CR16  0  -0.281  31.3909   5.6290  12.7335
 567  C22   C  CR6   0   0.040  31.3562   6.6192  13.7116
 567  C23   C  CR16  0  -0.264  31.1937   7.9455  13.3138
 567  C24   C  CR16  0  -0.286  31.0596   8.2674  11.9750
 567  C25   C  CR6   0   0.140  31.0936   7.2774  10.9951
 567  C2    C  C     0   0.530  35.4632   9.6008   4.6990
 567  O2    O  O     0  -0.495  35.0828   8.7360   3.9222
 567  N4    N  NC1   0  -0.750  36.9429   5.1981  10.8415
 567  S1    S  S     0   1.371  36.1707   3.9056  10.1636
 567  O4    O  OS    0  -0.661  36.7866   2.7049  10.7059
 567  O3    O  OS    0  -0.647  36.0797   4.1038   8.7272
 567  C9    C  CH2   0  -0.744  34.5251   4.0273  10.8638
 567  O7    O  OH1   0  -0.577  32.6069   2.7446  11.2002
 567  O6    O  O     0  -0.419  33.9604   2.0990   9.5445
 567  C10   C  CR16  0  -0.283  40.8938   4.5060  14.5662
 567  C3    C  CR56  0   0.358  41.0267   5.2979  12.3341
 567  N7    N  NR15  0  -0.682  41.4857   5.5489  11.0749
 567  C12   C  CR5   0  -0.034  39.4821   6.5412  11.1891
 567  H5    H  HCH1  0   0.281  37.7073   6.1039   9.0879
 567  H6    H  HCR6  0   0.249  39.1056   5.0281  15.6444
 567  H11   H  HCR6  0   0.248  38.0895   6.2755  13.7830
 567  H7    H  HCR6  0   0.261  42.5783   4.1244  13.2828
 567  H13   H  HCR5  0   0.287  40.7504   6.5882   9.3728
 567  HN1   H  HNH2  0   0.394  30.4936   4.5300  14.9529
 567  HN1A  H  HNH2  0   0.391  31.1185   4.8092  16.4916
 567  HN2   H  H     0   0.323  31.9690   6.8729  16.9070
 567  HN3   H  HNH2  0   0.407  36.1955  11.5069   4.9477
 567  HN3A  H  HNH2  0   0.399  35.9482  11.0275   3.3146
 567  HN5   H  HNH1  0   0.406  36.1912   6.9875   7.7969
 567  H15   H  HCH1  0   0.274  34.5053   9.1589   8.6892
 567  H18   H  HCH2  0   0.267  33.4410   8.8353   6.4371
 567  H18A  H  HCH2  0   0.255  34.4927   7.4651   6.1530
 567  H19   H  HCH2  0   0.280  36.5007   8.9905   6.4374
 567  H19A  H  HCH2  0   0.262  35.4201  10.3307   6.7254
 567  HN6   H  HNH1  0   0.404  32.3685   9.1774   9.1034
 567  H21   H  HCH2  0   0.276  30.2152   8.4035   9.3941
 567  H21A  H  HCH2  0   0.266  30.6945   6.7780   8.9434
 567  H16   H  HCR6  0   0.248  31.3002   5.1755  10.6450
 567  H17   H  HCR6  0   0.252  31.5420   4.5920  13.0030
 567  H23   H  HCR6  0   0.253  31.1615   8.7236  14.0643
 567  H24   H  HCR6  0   0.252  30.9174   9.3035  11.6900
 567  H1    H  HCH2  0   0.280  38.4549   8.1264  10.1856
 567  H1A   H  HCH2  0   0.265  37.7357   7.6462  11.7102
 567  HN4   H  HNC1  0   0.422  37.7031   4.8893  11.4393
 567  H9    H  HCH2  0   0.358  34.0625   4.9520  10.5084
 567  H9A   H  HCH2  0   0.337  34.6255   4.0883  11.9479
 567  HO7   H  HOH1  0   0.491  32.0543   2.0058  10.9005
 567  H10   H  HCR6  0   0.252  41.3145   3.9627  15.4023
 567  HN7   H  HNR5  0   0.412  42.3685   5.2419  10.7017
 567  C1    C  CH2   0  -0.547  38.2300   7.2633  10.8152
 567  O1    O  O     0  -0.470  35.2590   7.5373  10.7319
 567  C26   C  C     0   0.332  31.4996   6.2993  15.1587

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
 567  O2   C2    double    1.223  0.020  1.223
 567  N3   C2    single    1.341  0.020  1.341
 567  C2   C19   single    1.515  0.020  1.515
 567  C19  C18   single    1.523  0.020  1.523
 567  C18  C15   single    1.527  0.020  1.527
 567  C15  C20   single    1.532  0.020  1.532
 567  C15  N5    single    1.441  0.020  1.441
 567  O5   C20   double    1.220  0.020  1.220
 567  C20  N6    single    1.340  0.020  1.340
 567  N5   C14   single    1.340  0.020  1.340
 567  N6   C21   single    1.448  0.020  1.448
 567  C21  C25   single    1.508  0.020  1.508
 567  O6   C8    double    1.202  0.020  1.202
 567  O3   S1    double    1.453  0.020  1.453
 567  C13  N7    aromatic  1.364  0.020  1.364
 567  C13  C12   aromatic  1.368  0.020  1.368
 567  C14  C5    single    1.525  0.020  1.525
 567  C14  O1    double    1.219  0.020  1.219
 567  N7   C3    aromatic  1.364  0.020  1.364
 567  C8   C9    single    1.508  0.020  1.508
 567  C8   O7    single    1.321  0.020  1.321
 567  C5   C1    single    1.538  0.020  1.538
 567  C5   N4    single    1.456  0.020  1.456
 567  C9   S1    single    1.793  0.020  1.793
 567  C1   C12   single    1.493  0.020  1.493
 567  C25  C24   aromatic  1.393  0.020  1.393
 567  C25  C16   aromatic  1.388  0.020  1.388
 567  C12  C4    aromatic  1.435  0.020  1.435
 567  S1   N4    single    1.651  0.020  1.651
 567  S1   O4    double    1.454  0.020  1.454
 567  C24  C23   aromatic  1.384  0.020  1.384
 567  C16  C17   aromatic  1.388  0.020  1.388
 567  C3   C4    aromatic  1.413  0.020  1.413
 567  C3   C7    aromatic  1.394  0.020  1.394
 567  C4   C11   aromatic  1.402  0.020  1.402
 567  C7   C10   aromatic  1.381  0.020  1.381
 567  C23  C22   aromatic  1.394  0.020  1.394
 567  C17  C22   aromatic  1.392  0.020  1.392
 567  C11  C6    aromatic  1.381  0.020  1.381
 567  C22  C26   single    1.489  0.020  1.489
 567  C10  C6    aromatic  1.405  0.020  1.405
 567  C26  N2    double    1.278  0.020  1.278
 567  C26  N1    single    1.366  0.020  1.366
 567  C5   H5    single    0.970  0.020  1.090
 567  C6   H6    single    0.930  0.020  1.080
 567  C11  H11   single    0.930  0.020  1.080
 567  C7   H7    single    0.930  0.020  1.080
 567  C13  H13   single    0.930  0.020  1.080
 567  N1   HN1   single    0.890  0.020  1.040
 567  N1   HN1A  single    0.890  0.020  1.040
 567  N2   HN2   single    0.890  0.020  1.040
 567  N3   HN3   single    0.860  0.020  1.020
 567  N3   HN3A  single    0.860  0.020  1.020
 567  N5   HN5   single    0.860  0.020  1.020
 567  C15  H15   single    0.970  0.020  1.090
 567  C18  H18   single    0.970  0.020  1.090
 567  C18  H18A  single    0.970  0.020  1.090
 567  C19  H19   single    0.970  0.020  1.090
 567  C19  H19A  single    0.970  0.020  1.090
 567  N6   HN6   single    0.860  0.020  1.020
 567  C21  H21   single    0.970  0.020  1.090
 567  C21  H21A  single    0.970  0.020  1.090
 567  C16  H16   single    0.930  0.020  1.080
 567  C17  H17   single    0.930  0.020  1.080
 567  C23  H23   single    0.930  0.020  1.080
 567  C24  H24   single    0.930  0.020  1.080
 567  C1   H1    single    0.970  0.020  1.090
 567  C1   H1A   single    0.970  0.020  1.090
 567  N4   HN4   single    0.890  0.020  1.040
 567  C9   H9    single    0.970  0.020  1.090
 567  C9   H9A   single    0.970  0.020  1.090
 567  O7   HO7   single    0.850  0.020  0.980
 567  C10  H10   single    0.930  0.020  1.080
 567  N7   HN7   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
 567  C12   C4   C3   107.04  3.000
 567  C3    C4   C11  119.05  3.000
 567  C12   C4   C11  133.91  3.000
 567  N5    C14  O1   122.78  3.000
 567  O1    C14  C5   121.54  3.000
 567  N5    C14  C5   115.63  3.000
 567  H5    C5   N4   111.41  3.000
 567  H5    C5   C1   107.97  3.000
 567  N4    C5   C1   108.73  3.000
 567  H5    C5   C14  110.66  3.000
 567  N4    C5   C14  109.41  3.000
 567  C1    C5   C14  108.58  3.000
 567  H6    C6   C10  119.25  3.000
 567  H6    C6   C11  119.64  3.000
 567  C10   C6   C11  121.11  3.000
 567  H11   C11  C6   120.16  3.000
 567  H11   C11  C4   120.96  3.000
 567  C6    C11  C4   118.88  3.000
 567  H7    C7   C3   121.32  3.000
 567  H7    C7   C10  121.23  3.000
 567  C3    C7   C10  117.45  3.000
 567  O6    C8   O7   124.54  3.000
 567  O7    C8   C9   110.84  3.000
 567  O6    C8   C9   124.62  3.000
 567  H13   C13  C12  129.40  3.000
 567  H13   C13  N7   120.53  3.000
 567  C12   C13  N7   110.08  3.000
 567  HN1A  N1   HN1  113.45  3.000
 567  HN1A  N1   C26  117.24  3.000
 567  HN1   N1   C26  118.32  3.000
 567  HN2   N2   C26  111.18  3.000
 567  HN3A  N3   HN3  117.48  3.000
 567  HN3A  N3   C2   120.62  3.000
 567  HN3   N3   C2   121.89  3.000
 567  HN5   N5   C15  118.71  3.000
 567  HN5   N5   C14  118.89  3.000
 567  C15   N5   C14  120.43  3.000
 567  H15   C15  C20  108.80  3.000
 567  H15   C15  C18  108.69  3.000
 567  C20   C15  C18  109.92  3.000
 567  H15   C15  N5   108.71  3.000
 567  C20   C15  N5   110.33  3.000
 567  C18   C15  N5   110.35  3.000
 567  H18A  C18  H18  106.53  3.000
 567  H18A  C18  C19  110.71  3.000
 567  H18   C18  C19  109.39  3.000
 567  H18A  C18  C15  109.66  3.000
 567  H18   C18  C15  108.29  3.000
 567  C19   C18  C15  112.07  3.000
 567  H19A  C19  H19  105.88  3.000
 567  H19A  C19  C2   110.37  3.000
 567  H19   C19  C2   107.13  3.000
 567  H19A  C19  C18  109.88  3.000
 567  H19   C19  C18  110.78  3.000
 567  C2    C19  C18  112.57  3.000
 567  N6    C20  O5   123.82  3.000
 567  N6    C20  C15  114.25  3.000
 567  O5    C20  C15  121.84  3.000
 567  HN6   N6   C21  117.39  3.000
 567  HN6   N6   C20  118.84  3.000
 567  C21   N6   C20  122.79  3.000
 567  H21A  C21  H21  107.13  3.000
 567  H21A  C21  C25  110.62  3.000
 567  H21   C21  C25  110.31  3.000
 567  H21A  C21  N6   109.23  3.000
 567  H21   C21  N6   107.34  3.000
 567  C25   C21  N6   112.04  3.000
 567  H16   C16  C25  119.66  3.000
 567  H16   C16  C17  119.52  3.000
 567  C25   C16  C17  120.83  3.000
 567  H17   C17  C22  120.67  3.000
 567  H17   C17  C16  118.74  3.000
 567  C22   C17  C16  120.58  3.000
 567  C26   C22  C23  119.53  3.000
 567  C26   C22  C17  121.84  3.000
 567  C23   C22  C17  118.62  3.000
 567  H23   C23  C24  120.08  3.000
 567  H23   C23  C22  119.34  3.000
 567  C24   C23  C22  120.58  3.000
 567  H24   C24  C25  119.83  3.000
 567  H24   C24  C23  119.31  3.000
 567  C25   C24  C23  120.86  3.000
 567  C24   C25  C16  118.54  3.000
 567  C16   C25  C21  121.09  3.000
 567  C24   C25  C21  120.36  3.000
 567  O2    C2   C19  122.19  3.000
 567  C19   C2   N3   114.87  3.000
 567  O2    C2   N3   122.92  3.000
 567  HN4   N4   S1   110.72  3.000
 567  HN4   N4   C5   114.63  3.000
 567  S1    N4   C5   120.22  3.000
 567  C9    S1   O3   108.63  3.000
 567  C9    S1   O4   107.41  3.000
 567  O3    S1   O4   120.52  3.000
 567  O4    S1   N4   107.17  3.000
 567  C9    S1   N4   102.46  3.000
 567  O3    S1   N4   109.17  3.000
 567  H9A   C9   H9   108.35  3.000
 567  H9A   C9   S1   107.92  3.000
 567  H9    C9   S1   108.59  3.000
 567  H9A   C9   C8   111.68  3.000
 567  H9    C9   C8   109.84  3.000
 567  S1    C9   C8   110.38  3.000
 567  HO7   O7   C8   110.33  3.000
 567  H10   C10  C7   119.35  3.000
 567  H10   C10  C6   119.33  3.000
 567  C7    C10  C6   121.32  3.000
 567  N7    C3   C7   130.56  3.000
 567  C7    C3   C4   122.19  3.000
 567  N7    C3   C4   107.26  3.000
 567  HN7   N7   C3   125.57  3.000
 567  HN7   N7   C13  124.88  3.000
 567  C3    N7   C13  109.55  3.000
 567  C1    C12  C13  127.42  3.000
 567  C1    C12  C4   126.44  3.000
 567  C13   C12  C4   106.07  3.000
 567  H1A   C1   H1   106.79  3.000
 567  H1A   C1   C12  110.12  3.000
 567  H1    C1   C12  110.73  3.000
 567  H1A   C1   C5   108.94  3.000
 567  H1    C1   C5   107.32  3.000
 567  C12   C1   C5   112.72  3.000
 567  C22   C26  N2   118.69  3.000
 567  N2    C26  N1   125.99  3.000
 567  C22   C26  N1   115.27  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
 567  CONST_01  N7    C13  C12  C4     0.00   0.0  0
 567  CONST_02  C13   N7   C3   C4     0.00   0.0  0
 567  CONST_03  C10   C7   C3   C4     0.00   0.0  0
 567  CONST_04  C10   C6   C11  C4     0.00   0.0  0
 567  CONST_05  C12   C4   C11  C6   180.00   0.0  0
 567  CONST_06  C3    C4   C11  C6     0.00   0.0  0
 567  CONST_07  C3    C7   C10  C6     0.00   0.0  0
 567  CONST_08  C13   C12  C4   C11  180.00   0.0  0
 567  CONST_09  N7    C3   C4   C11  180.00   0.0  0
 567  CONST_10  C7    C3   C4   C11    0.00   0.0  0
 567  CONST_11  C7    C10  C6   C11    0.00   0.0  0
 567  CONST_12  C13   N7   C3   C7   180.00   0.0  0
 567  CONST_13  C12   C4   C3   C7   180.00   0.0  0
 567  CONST_14  C3    C4   C12  C13    0.00   0.0  0
 567  CONST_15  C23   C24  C25  C16    0.00   0.0  0
 567  CONST_16  C23   C22  C17  C16    0.00   0.0  0
 567  CONST_17  C24   C25  C16  C17    0.00   0.0  0
 567  CONST_18  C24   C23  C22  C17    0.00   0.0  0
 567  CONST_19  C25   C24  C23  C22    0.00   0.0  0
 567  CONST_20  C25   C16  C17  C22    0.00   0.0  0
 567  CONST_21  N7    C3   C7   C10  180.00   0.0  0
 567  CONST_22  C12   C13  N7   C3     0.00   0.0  0
 567  CONST_23  C12   C4   C3   N7     0.00   0.0  0
 567  CONST_24  C1    C12  C4   C11    0.00   0.0  0
 567  CONST_25  C23   C24  C25  C21  180.00   0.0  0
 567  CONST_26  C17   C16  C25  C21  180.00   0.0  0
 567  CONST_27  C26   C22  C17  C16  180.00   0.0  0
 567  CONST_28  C26   C22  C23  C24  180.00   0.0  0
 567  CONST_29  N7    C13  C12  C1   180.00   0.0  0
 567  CONST_30  C3    C4   C12  C1   180.00   0.0  0
 567  CONST_31  H13   C13  C12  C4   180.00   0.0  0
 567  CONST_32  HN7   N7   C3   C4   180.00   0.0  0
 567  CONST_33  H7    C7   C3   C4   180.00   0.0  0
 567  CONST_34  H6    C6   C11  C4   180.00   0.0  0
 567  CONST_35  H10   C10  C6   C11  180.00   0.0  0
 567  CONST_36  H24   C24  C25  C16  180.00   0.0  0
 567  CONST_37  H23   C23  C22  C17  180.00   0.0  0
 567  CONST_38  H16   C16  C17  C22  180.00   0.0  0
 567  CONST_39  H17   C17  C22  C23  180.00   0.0  0
 567  CONST_40  H11   C11  C6   C10  180.00   0.0  0
 567  CONST_41  HN2   N2   C26  C22  180.00   0.0  0
 567  CONST_43  HN1A  N1   C26  C22  180.00   0.0  0
 567  CONST_44  C15   N5   C14  C5   180.00   0.0  0
 567  CONST_45  C15   N5   C14  O1     0.00   0.0  0
 567  CONST_46  C21   N6   C20  C15  180.00   0.0  0
 567  CONST_47  C21   N6   C20  O5     0.00   0.0  0
 567  CONST_48  HN5   N5   C14  C5     0.00   0.0  0
 567  CONST_49  HN6   N6   C20  C15    0.00   0.0  0
 567  CONST_50  HN3   N3   C2   C19    0.00   0.0  0
 567  CONST_51  HN3A  N3   C2   C19  180.00   0.0  0
 567  CONST_52  HO7   O7   C8   C9   180.00   0.0  0
 567  Var_01    C5    C1   C12  C4   -96.46  30.0  2
 567  Var_02    C23   C22  C26  N1   157.49  30.0  2
 567  Var_03    C24   C25  C21  N6    76.87  30.0  2
 567  Var_04    C25   C21  N6   C20   80.25  30.0  3
 567  Var_05    O3    S1   N4   C5     8.52  30.0  1
 567  Var_06    C18   C19  C2   N3   150.23  30.0  3
 567  Var_07    C2    C19  C18  C15  179.09  30.0  1
 567  Var_08    O6    C8   C9   S1   -16.05  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
 567  chir_01  C5   C14  C1   N4   negativ
 567  chir_02  C15  N5   C20  C18  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
 567  plan-1  C21   0.020
 567  plan-1  C16   0.020
 567  plan-1  C17   0.020
 567  plan-1  C22   0.020
 567  plan-1  C23   0.020
 567  plan-1  C24   0.020
 567  plan-1  C25   0.020
 567  plan-1  H16   0.020
 567  plan-1  H17   0.020
 567  plan-1  H23   0.020
 567  plan-1  H24   0.020
 567  plan-1  C26   0.020
 567  plan-2  C8    0.020
 567  plan-2  C9    0.020
 567  plan-2  O7    0.020
 567  plan-2  O6    0.020
 567  plan-2  HO7   0.020
 567  plan-3  C4    0.020
 567  plan-3  C6    0.020
 567  plan-3  C11   0.020
 567  plan-3  C7    0.020
 567  plan-3  C13   0.020
 567  plan-3  C10   0.020
 567  plan-3  C3    0.020
 567  plan-3  N7    0.020
 567  plan-3  C12   0.020
 567  plan-3  H6    0.020
 567  plan-3  H11   0.020
 567  plan-3  H7    0.020
 567  plan-3  H13   0.020
 567  plan-3  H10   0.020
 567  plan-3  HN7   0.020
 567  plan-3  C1    0.020
 567  plan-4  C14   0.020
 567  plan-4  C5    0.020
 567  plan-4  N5    0.020
 567  plan-4  C15   0.020
 567  plan-4  HN5   0.020
 567  plan-4  O1    0.020
 567  plan-5  C15   0.020
 567  plan-5  C20   0.020
 567  plan-5  O5    0.020
 567  plan-5  N6    0.020
 567  plan-5  C21   0.020
 567  plan-5  HN6   0.020
 567  plan-6  N3    0.020
 567  plan-6  C19   0.020
 567  plan-6  C2    0.020
 567  plan-6  O2    0.020
 567  plan-6  HN3   0.020
 567  plan-6  HN3A  0.020
 567  plan-7  N1    0.020
 567  plan-7  N2    0.020
 567  plan-7  C22   0.020
 567  plan-7  HN1   0.020
 567  plan-7  HN1A  0.020
 567  plan-7  HN2   0.020
 567  plan-7  C26   0.020

