# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  2 14:35:30 2020
#   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  71  41  .  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_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   0.030    4.6231  -1.4598   1.0163
 567  C14   C  C      0   0.578    0.6358  -0.1449  -0.9787
 567  C5    C  CH1    0  -0.210    2.1170  -0.0744  -0.6124
 567  C6    C  CR16   0  -0.267    4.7444  -1.4038   3.4078
 567  C11   C  CR16   0  -0.371    3.9794  -1.4567   2.2594
 567  C7    C  CR16   0  -0.300    6.8091  -1.3532   2.1290
 567  C13   C  CR15   0  -0.082    5.2817  -1.4682  -1.1230
 567  N1    N  NH2    0  -0.821  -10.4515  -0.3768   0.0879
 567  N2    N  N      0  -0.651  -10.3883   1.6604  -1.0961
 567  N5    N  NH1    0  -0.632   -0.1740  -0.4478   0.0507
 567  C15   C  CH1    0  -0.233   -1.5923  -0.6772  -0.0839
 567  C18   C  CH2    0  -0.404   -1.9675  -2.1459   0.1453
 567  C19   C  CH2    0  -0.594   -1.2926  -3.0658  -0.8564
 567  C20   C  C      0   0.578   -2.3334   0.1866   0.9316
 567  O5    O  O      0  -0.491   -1.9439   0.2743   2.0863
 567  N6    N  NH1    0  -0.631   -3.4433   0.7723   0.4649
 567  C21   C  CH2    0  -0.330   -4.3432   1.5657   1.2738
 567  C16   C  C1     0  -0.295   -6.5884   2.4337   0.5372
 567  C17   C  C1     0  -0.257   -7.9067   2.2410   0.1548
 567  C22   C  C      0   0.036   -8.4443   0.9593   0.0863
 567  C23   C  C1     0  -0.276   -7.6262  -0.1258   0.4004
 567  C24   C  C1     0  -0.269   -6.3073   0.0698   0.7768
 567  C25   C  C      0   0.074   -5.7726   1.3528   0.8538
 567  C2    C  C      0   0.531   -1.6996  -4.5188  -0.7066
 567  O2    O  O      0  -0.492   -2.5413  -4.8914   0.0976
 567  N4    N  NC1    0  -0.730    2.7834   0.8963  -1.4459
 567  S1    S  S      0   1.356    3.3458   2.3305  -0.8632
 567  O4    O  OS     0  -0.683    3.6194   3.1396  -2.0420
 567  O3    O  OS     0  -0.681    2.3608   2.7718   0.1163
 567  C9    C  CH2    0  -0.747    4.8839   1.9705  -0.0370
 567  O7    O  OC    -1  -0.590    6.6346   2.9996   1.1376
 567  O6    O  O      0  -0.586    4.9733   4.3102   0.4155
 567  C10   C  CR16   0  -0.282    6.1469  -1.3527   3.3412
 567  C3    C  CR56   0   0.362    6.0333  -1.4046   0.9724
 567  N7    N  NR15   0  -0.684    6.3999  -1.4140  -0.3416
 567  C12   C  CR5    0   0.028    4.1622  -1.4993  -0.3397
 567  H5    H  HCH1   0   0.281    2.2162   0.2150   0.4378
 567  H6    H  HCR6   0   0.246    4.2599  -1.4021   4.3759
 567  H11   H  HCR6   0   0.237    2.8985  -1.4990   2.3263
 567  H7    H  HCR6   0   0.258    7.8899  -1.3133   2.0808
 567  H13   H  HCR5   0   0.286    5.3651  -1.4831  -2.1989
 567  HN1   H  HNH2   0   0.395  -10.1372  -0.7847   0.9531
 567  HN1A  H  HNH2   0   0.391  -11.4435  -0.4699  -0.0633
 567  HN2   H  H      0   0.324  -11.3602   1.4389  -1.2958
 567  HN3   H  HNH2   0   0.406   -0.3838  -5.0348  -2.2031
 567  HN3A  H  HNH2   0   0.398   -1.2759  -6.3434  -1.5326
 567  HN5   H  HNH1   0   0.400    0.2161  -0.5274   0.9783
 567  H15   H  HCH1   0   0.280   -1.8736  -0.3906  -1.0986
 567  H18   H  HCH2   0   0.245   -1.6993  -2.4322   1.1650
 567  H18A  H  HCH2   0   0.249   -3.0529  -2.2374   0.0645
 567  H19   H  HCH2   0   0.277   -1.5185  -2.7480  -1.8791
 567  H19A  H  HCH2   0   0.267   -0.2053  -3.0033  -0.7575
 567  HN6   H  HNH1   0   0.408   -3.6363   0.7192  -0.5229
 567  H21   H  HCH2   0   0.272   -4.2097   1.2732   2.3161
 567  H21A  H  HCH2   0   0.263   -4.0889   2.6269   1.2071
 567  H16   H  H      0   0.258   -6.1901   3.4400   0.5877
 567  H17   H  H      0   0.255   -8.5270   3.0921  -0.0916
 567  H23   H  H      0   0.259   -8.0049  -1.1377   0.3335
 567  H24   H  H      0   0.254   -5.6894  -0.7904   1.0060
 567  H1    H  HCH2   0   0.267    2.1493  -2.1960  -0.2299
 567  H1A   H  HCH2   0   0.273    2.6699  -1.7587  -1.8436
 567  HN4   H  HNC1   0   0.409    3.2785   0.5495  -2.2578
 567  H9    H  HCH2   0   0.291    5.5328   1.4938  -0.7747
 567  H9A   H  HCH2   0   0.296    4.6810   1.2254   0.7365
 567  H10   H  HCR6   0   0.249    6.7207  -1.3107   4.2580
 567  HN7   H  HNR5   0   0.409    7.3446  -1.3949  -0.6874
 567  C1    C  CH2    0  -0.586    2.7453  -1.4710  -0.7913
 567  C26   C  C      0   0.332   -9.8591   0.7767  -0.3401
 567  O1    O  O      0  -0.477    0.2559   0.0058  -2.1264
 567  C8    C  C      0   0.449    5.5599   3.2278   0.5648
 567  N3    N  NH2    0  -0.805   -1.0569  -5.3608  -1.5312

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    1.222  0.020  1.222
 567  N3   C2    single    1.342  0.020  1.342
 567  C2   C19   single    1.516  0.020  1.516
 567  C19  C18   single    1.518  0.020  1.518
 567  C18  C15   single    1.533  0.020  1.533
 567  C15  C20   single    1.525  0.020  1.525
 567  C15  N5    single    1.443  0.020  1.443
 567  O5   C20   double    1.222  0.020  1.222
 567  C20  N6    single    1.339  0.020  1.339
 567  N5   C14   single    1.344  0.020  1.344
 567  N6   C21   single    1.447  0.020  1.447
 567  C21  C25   single    1.505  0.020  1.505
 567  O6   C8    deloc     1.240  0.020  1.240
 567  O3   S1    double    1.458  0.020  1.458
 567  C13  N7    aromatic  1.365  0.020  1.365
 567  C13  C12   aromatic  1.367  0.020  1.367
 567  C14  C5    single    1.527  0.020  1.527
 567  C14  O1    double    1.218  0.020  1.218
 567  N7   C3    aromatic  1.364  0.020  1.364
 567  C8   C9    single    1.549  0.020  1.549
 567  C8   O7    deloc     1.239  0.020  1.239
 567  C5   C1    single    1.542  0.020  1.542
 567  C5   N4    single    1.443  0.020  1.443
 567  C9   S1    single    1.783  0.020  1.783
 567  C1   C12   single    1.487  0.020  1.487
 567  C25  C24   aromatic  1.392  0.020  1.392
 567  C25  C16   aromatic  1.391  0.020  1.391
 567  C12  C4    aromatic  1.433  0.020  1.433
 567  S1   N4    single    1.647  0.020  1.647
 567  S1   O4    double    1.456  0.020  1.456
 567  C24  C23   aromatic  1.385  0.020  1.385
 567  C16  C17   aromatic  1.386  0.020  1.386
 567  C3   C4    aromatic  1.412  0.020  1.412
 567  C3   C7    aromatic  1.394  0.020  1.394
 567  C4   C11   aromatic  1.400  0.020  1.400
 567  C7   C10   aromatic  1.381  0.020  1.381
 567  C23  C22   aromatic  1.395  0.020  1.395
 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  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   107.03  3.000
 567  C3    C4   C11  119.13  3.000
 567  C12   C4   C11  133.84  3.000
 567  N5    C14  O1   124.15  3.000
 567  O1    C14  C5   121.50  3.000
 567  N5    C14  C5   114.26  3.000
 567  H5    C5   N4   109.56  3.000
 567  H5    C5   C1   108.31  3.000
 567  N4    C5   C1   110.74  3.000
 567  H5    C5   C14  109.29  3.000
 567  N4    C5   C14  109.91  3.000
 567  C1    C5   C14  109.00  3.000
 567  H6    C6   C10  119.28  3.000
 567  H6    C6   C11  119.73  3.000
 567  C10   C6   C11  120.99  3.000
 567  H11   C11  C6   120.17  3.000
 567  H11   C11  C4   120.89  3.000
 567  C6    C11  C4   118.94  3.000
 567  H7    C7   C3   121.34  3.000
 567  H7    C7   C10  121.18  3.000
 567  C3    C7   C10  117.48  3.000
 567  H13   C13  C12  129.37  3.000
 567  H13   C13  N7   120.52  3.000
 567  C12   C13  N7   110.11  3.000
 567  HN1A  N1   HN1  113.50  3.000
 567  HN1A  N1   C26  117.26  3.000
 567  HN1   N1   C26  118.43  3.000
 567  HN2   N2   C26  111.19  3.000
 567  HN5   N5   C15  116.94  3.000
 567  HN5   N5   C14  119.25  3.000
 567  C15   N5   C14  123.81  3.000
 567  H15   C15  C20  110.18  3.000
 567  H15   C15  C18  109.12  3.000
 567  C20   C15  C18  108.91  3.000
 567  H15   C15  N5   107.36  3.000
 567  C20   C15  N5   108.99  3.000
 567  C18   C15  N5   112.27  3.000
 567  H18A  C18  H18  106.93  3.000
 567  H18A  C18  C19  110.01  3.000
 567  H18   C18  C19  110.35  3.000
 567  H18A  C18  C15  108.21  3.000
 567  H18   C18  C15  109.30  3.000
 567  C19   C18  C15  111.90  3.000
 567  H19A  C19  H19  105.85  3.000
 567  H19A  C19  C2   108.22  3.000
 567  H19   C19  C2   108.37  3.000
 567  H19A  C19  C18  110.35  3.000
 567  H19   C19  C18  110.42  3.000
 567  C2    C19  C18  113.33  3.000
 567  N6    C20  O5   124.21  3.000
 567  N6    C20  C15  114.74  3.000
 567  O5    C20  C15  121.00  3.000
 567  HN6   N6   C21  117.24  3.000
 567  HN6   N6   C20  118.50  3.000
 567  C21   N6   C20  124.10  3.000
 567  H21A  C21  H21  106.86  3.000
 567  H21A  C21  C25  109.95  3.000
 567  H21   C21  C25  110.18  3.000
 567  H21A  C21  N6   110.70  3.000
 567  H21   C21  N6   108.13  3.000
 567  C25   C21  N6   110.93  3.000
 567  H16   C16  C25  119.71  3.000
 567  H16   C16  C17  119.45  3.000
 567  C25   C16  C17  120.84  3.000
 567  H17   C17  C22  119.47  3.000
 567  H17   C17  C16  119.93  3.000
 567  C22   C17  C16  120.60  3.000
 567  C26   C22  C23  121.77  3.000
 567  C26   C22  C17  119.61  3.000
 567  C23   C22  C17  118.61  3.000
 567  H23   C23  C24  118.81  3.000
 567  H23   C23  C22  120.54  3.000
 567  C24   C23  C22  120.64  3.000
 567  H24   C24  C25  120.06  3.000
 567  H24   C24  C23  119.22  3.000
 567  C25   C24  C23  120.72  3.000
 567  C24   C25  C16  118.58  3.000
 567  C16   C25  C21  120.71  3.000
 567  C24   C25  C21  120.70  3.000
 567  O2    C2   C19  122.81  3.000
 567  C19   C2   N3   114.32  3.000
 567  O2    C2   N3   122.86  3.000
 567  HN4   N4   S1   114.53  3.000
 567  HN4   N4   C5   117.31  3.000
 567  S1    N4   C5   122.63  3.000
 567  C9    S1   O3   109.44  3.000
 567  C9    S1   O4   108.99  3.000
 567  O3    S1   O4   120.19  3.000
 567  O4    S1   N4   105.17  3.000
 567  C9    S1   N4   106.43  3.000
 567  O3    S1   N4   105.70  3.000
 567  H9A   C9   H9   106.91  3.000
 567  H9A   C9   S1   107.79  3.000
 567  H9    C9   S1   106.72  3.000
 567  H9A   C9   C8   111.06  3.000
 567  H9    C9   C8   110.94  3.000
 567  S1    C9   C8   113.12  3.000
 567  H10   C10  C7   119.28  3.000
 567  H10   C10  C6   119.37  3.000
 567  C7    C10  C6   121.35  3.000
 567  N7    C3   C7   130.54  3.000
 567  C7    C3   C4   122.12  3.000
 567  N7    C3   C4   107.34  3.000
 567  HN7   N7   C3   125.67  3.000
 567  HN7   N7   C13  124.96  3.000
 567  C3    N7   C13  109.36  3.000
 567  C1    C12  C13  127.29  3.000
 567  C1    C12  C4   126.39  3.000
 567  C13   C12  C4   106.16  3.000
 567  H1A   C1   H1   106.38  3.000
 567  H1A   C1   C12  110.66  3.000
 567  H1    C1   C12  110.53  3.000
 567  H1A   C1   C5   108.78  3.000
 567  H1    C1   C5   108.59  3.000
 567  C12   C1   C5   111.72  3.000
 567  C22   C26  N2   118.57  3.000
 567  N2    C26  N1   126.15  3.000
 567  C22   C26  N1   115.22  3.000
 567  O6    C8   O7   128.81  3.000
 567  O7    C8   C9   114.12  3.000
 567  O6    C8   C9   117.07  3.000
 567  HN3A  N3   HN3  117.46  3.000
 567  HN3A  N3   C2   120.59  3.000
 567  HN3   N3   C2   121.85  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  Var_01    C5    C1   C12  C4     72.62  30.0  1
 567  Var_02    C23   C22  C26  N1     24.91  30.0  2
 567  Var_03    C24   C25  C21  N6     53.31  30.0  2
 567  Var_04    C25   C21  N6   C20  -143.59  30.0  3
 567  Var_05    O3    S1   N4   C5    -37.56  30.0  2
 567  Var_06    C18   C19  C2   N3   -176.35  30.0  3
 567  Var_07    C2    C19  C18  C15  -176.89  30.0  1
 567  Var_08    O6    C8   C9   S1      0.29  30.0  3

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  C9    0.020
 567  plan-2  O7    0.020
 567  plan-2  O6    0.020
 567  plan-2  C8    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  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-6  N3    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

